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Crystallography 211–350 is not assigned as the binding-assay construct.", "replicates": null, "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": "19", "source_reported_units": "nM", "source_reported_value": "349", "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": null, "uncertainty": 19.0, "uncertainty_type": null, "uncertainty_uM": 0.019, "unit_conversion": null, "units": "nM", "value": 349.0, "value_operator": "=", "value_uM": 0.349, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": 0.5, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0004", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0004\", \"assay_type\": \"SPR Kd\", \"ccd_id\": \"V01\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"UNC6934\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Results; Figures 1–2\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6XCG\", \"reference_id\": \"PMID:34782742\", \"role\": \"reported_chemical_probe\", \"uncertainty\": 8, \"units\": \"nM\", \"value\": 91, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.05% Tween-20; 0.5% DMSO", "ccd_id": "V01", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"phase3_verification\": \"SV02A\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"AviTag/NSD2(208–368)/polyhistidine; biotinylated\", \"source_protocol_highest_concentration_uM\": 2}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "Results; Figures 1–2", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": null, "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.4, "pdb_id": "6XCG", "preparation_id": "PREP:UNC6934", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "SPR temperature and exact uncertainty definition are not specified in the inspected assay-specific source. Triplicate experiments reported. Preparation/assay construct differs from crystallization 211–350.", "replicates": "3 (triplicate experiments; independence level not specified)", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": "8", "source_reported_units": "nM", "source_reported_value": "91", "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": null, "uncertainty": 8.0, "uncertainty_type": null, "uncertainty_uM": 0.008, "unit_conversion": null, "units": "nM", "value": 91.0, "value_operator": "=", "value_uM": 0.091, "verification_level": "primary_full_text_sections_verified", "compound_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "endpoint": "Kd", "method": "SPR", "normalized_exact_uM": 0.091, "organism": "Homo sapiens", "publication_year": 2022, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "7c16700328b32cfd3cd5e66dec0c4ccaa8b2dca48c21be5b56df68be8add7388", "is_negative": false, "source_original": { "DMSO_percent": 0.5, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0004", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0004\", \"assay_type\": \"SPR Kd\", \"ccd_id\": \"V01\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"UNC6934\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Results; Figures 1–2\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6XCG\", \"reference_id\": \"PMID:34782742\", \"role\": \"reported_chemical_probe\", \"uncertainty\": 8, \"units\": \"nM\", \"value\": 91, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.05% Tween-20; 0.5% DMSO", "ccd_id": "V01", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"phase3_verification\": \"SV02A\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"AviTag/NSD2(208–368)/polyhistidine; biotinylated\", \"source_protocol_highest_concentration_uM\": 2}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "Results; Figures 1–2", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": null, "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.4, "pdb_id": "6XCG", "preparation_id": "PREP:UNC6934", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "SPR temperature and exact uncertainty definition are not specified in the inspected assay-specific source. Triplicate experiments reported. Preparation/assay construct differs from crystallization 211–350.", "replicates": "3 (triplicate experiments; independence level not specified)", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": "8", "source_reported_units": "nM", "source_reported_value": "91", "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": null, "uncertainty": 8.0, "uncertainty_type": null, "uncertainty_uM": 0.008, "unit_conversion": null, "units": "nM", "value": 91.0, "value_operator": "=", "value_uM": 0.091, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0005", "assay_type": "AlphaScreen IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0005\", \"assay_type\": \"AlphaScreen IC50\", \"ccd_id\": \"V01\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"UNC6934\", \"conditions\": {}, \"domain\": \"PWWP1\", \"evidence_location\": \"Discussion; biochemical characterization\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"Binding-interaction assay, not a direct catalytic SET-domain inhibition measurement.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6XCG\", \"reference_id\": \"PMID:34782742\", \"role\": \"reported_chemical_probe\", \"uncertainty\": 13, \"units\": \"nM\", \"value\": 104, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "150 mM NaCl; 20 mM Tris; 0.01% BSA; 0.01% NP-40; 1 mM DTT (DTT omitted from bead buffer)", "ccd_id": "V01", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"phase3_verification\": \"SV02A\", \"protein_construct\": \"NSD2 208–368\", \"readout\": \"His-NSD2-PWWP1 binding to H3K36me2 designer nucleosome\", \"tag\": \"6His\", \"temperature_scope\": \"23°C compound/protein and nucleosome preincubation; bead incubation room temperature\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Discussion; biochemical characterization", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": "Binding-interaction assay, not a direct catalytic SET-domain inhibition measurement.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.5, "pdb_id": "6XCG", "preparation_id": "PREP:UNC6934", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "23°C is the antagonist preincubation temperature, not a verified readout temperature. Final DMSO fraction and SD-versus-SEM definition for ±13 nM are not explicit in the inspected assay-specific text.", "replicates": "3 independent experiments; each 10-point curve in duplicate", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": "13", "source_reported_units": "nM", "source_reported_value": "104", "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": 23, "uncertainty": 13.0, "uncertainty_type": null, "uncertainty_uM": 0.013, "unit_conversion": null, "units": "nM", "value": 104.0, "value_operator": "=", "value_uM": 0.104, "verification_level": "primary_full_text_sections_verified", "compound_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "endpoint": "IC50", "method": "AlphaScreen", "normalized_exact_uM": 0.10400000000000001, "organism": "Homo sapiens", "publication_year": 2022, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "ebb1bfa66d69be833d6a30c211d24a8fda7200d43b65ab3b9be6418909d92987", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0005", "assay_type": "AlphaScreen IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0005\", \"assay_type\": \"AlphaScreen IC50\", \"ccd_id\": \"V01\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"UNC6934\", \"conditions\": {}, \"domain\": \"PWWP1\", \"evidence_location\": \"Discussion; biochemical characterization\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"Binding-interaction assay, not a direct catalytic SET-domain inhibition measurement.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6XCG\", \"reference_id\": \"PMID:34782742\", \"role\": \"reported_chemical_probe\", \"uncertainty\": 13, \"units\": \"nM\", \"value\": 104, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "150 mM NaCl; 20 mM Tris; 0.01% BSA; 0.01% NP-40; 1 mM DTT (DTT omitted from bead buffer)", "ccd_id": "V01", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"phase3_verification\": \"SV02A\", \"protein_construct\": \"NSD2 208–368\", \"readout\": \"His-NSD2-PWWP1 binding to H3K36me2 designer nucleosome\", \"tag\": \"6His\", \"temperature_scope\": \"23°C compound/protein and nucleosome preincubation; bead incubation room temperature\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Discussion; biochemical characterization", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": "Binding-interaction assay, not a direct catalytic SET-domain inhibition measurement.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.5, "pdb_id": "6XCG", "preparation_id": "PREP:UNC6934", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "23°C is the antagonist preincubation temperature, not a verified readout temperature. Final DMSO fraction and SD-versus-SEM definition for ±13 nM are not explicit in the inspected assay-specific text.", "replicates": "3 independent experiments; each 10-point curve in duplicate", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": "13", "source_reported_units": "nM", "source_reported_value": "104", "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": 23, "uncertainty": 13.0, "uncertainty_type": null, "uncertainty_uM": 0.013, "unit_conversion": null, "units": "nM", "value": 104.0, "value_operator": "=", "value_uM": 0.104, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0006", "assay_type": "NanoBRET PPI half-response", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0006\", \"assay_type\": \"NanoBRET PPI half-response\", \"ccd_id\": \"V01\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"UNC6934\", \"conditions\": {\"cell_line\": \"U2OS\", \"readout\": \"NSD2 PWWP1–histone H3.3 interaction\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Results: cellular target engagement; Figure 4d\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"Main Results calls this EC50; Discussion calls it IC50. Original value retained without conflating it with Kd.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6XCG\", \"reference_id\": \"PMID:34782742\", \"role\": \"reported_chemical_probe\", \"uncertainty\": 0.25, \"units\": \"µM\", \"value\": 1.23, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "DMEM/F12 without phenol red; 4% FBS; 100 U/mL penicillin; 100 ug/mL streptomycin", "ccd_id": "V01", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"cell_line\": \"U2OS\", \"readout\": \"NSD2 PWWP1–histone H3.3 interaction\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": "Results/Figure use EC50, Discussion uses IC50; neutral half-response retained", "evidence_class": "cellular_interaction_response", "evidence_location": "Results: cellular target engagement; Figure 4d", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": "Main Results calls this EC50; Discussion calls it IC50. 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Original value retained without conflating it with Kd.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6XCG\", \"reference_id\": \"PMID:34782742\", \"role\": \"reported_chemical_probe\", \"uncertainty\": 0.25, \"units\": \"µM\", \"value\": 1.23, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "DMEM/F12 without phenol red; 4% FBS; 100 U/mL penicillin; 100 ug/mL streptomycin", "ccd_id": "V01", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"cell_line\": \"U2OS\", \"readout\": \"NSD2 PWWP1–histone H3.3 interaction\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": "Results/Figure use EC50, Discussion uses IC50; neutral half-response retained", "evidence_class": "cellular_interaction_response", "evidence_location": "Results: cellular target engagement; Figure 4d", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": "Main Results calls this EC50; Discussion calls it IC50. Original value retained without conflating it with Kd.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "6XCG", "preparation_id": "PREP:UNC6934", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "NanoLuc construct boundaries, readout temperature and SD-versus-SEM are not explicit in the inspected source. Results say EC50 while Discussion says IC50; neutral half-response label retained.", "replicates": "3 independent replicates", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": "0.25", "source_reported_units": "µM", "source_reported_value": "1.23", "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": null, "uncertainty": 0.25, "uncertainty_type": null, "uncertainty_uM": 0.25, "unit_conversion": null, "units": "µM", "value": 1.23, "value_operator": "=", "value_uM": 1.23, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": 0.5, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0007", "assay_type": "SPR no appreciable binding", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0007\", \"assay_type\": \"SPR no appreciable binding\", \"ccd_id\": null, \"compound_name\": \"UNC7145\", \"conditions\": {\"highest_tested_concentration_uM\": 20}, \"domain\": \"PWWP1\", \"evidence_location\": \"Results: Discovery of a potent ligand targeting NSD2-PWWP1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"No appreciable binding up to 20 µM; this is not a measured infinite Kd.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:34782742\", \"role\": \"negative_control\", \"uncertainty\": null, \"units\": \"µM\", \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.05% Tween-20; 0.5% DMSO", "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "UNC7145", "conditions": "{\"highest_tested_concentration_uM\": 20, \"phase3_verification\": \"SV02A\", \"purified_tags\": \"AviTag/NSD2(208–368)/polyhistidine; biotinylated\", \"source_protocol_highest_concentration_uM\": 2}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "negative_binding_test", "evidence_location": "Results: Discovery of a potent ligand targeting NSD2-PWWP1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": "No appreciable binding up to 20 µM; this is not a measured infinite Kd.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": 7.4, "pdb_id": null, "preparation_id": "PREP:UNC7145", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "Primary-source concentration discrepancy: Results report no appreciable binding up to 20 uM, but SPR Methods state 2 uM as highest concentration. Neither is converted into a Kd bound; human source review required.", "replicates": null, "role": "negative_control", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": null, "source_reported_units": "µM", "source_reported_value": null, "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": "µM", "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified", "compound_id": "INCHIKEY:HUIINGSTUYTZJL-UHFFFAOYSA-N", "endpoint": "Qualitative / association", "method": "SPR no appreciable binding", "normalized_exact_uM": null, "organism": "Homo sapiens", "publication_year": 2022, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "fdbd3a0449e6f9eef030459b57c023ce4c2c98ad6f03748c6305fa372a356554", "is_negative": true, "source_original": { "DMSO_percent": 0.5, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0007", "assay_type": "SPR no appreciable binding", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0007\", \"assay_type\": \"SPR no appreciable binding\", \"ccd_id\": null, \"compound_name\": \"UNC7145\", \"conditions\": {\"highest_tested_concentration_uM\": 20}, \"domain\": \"PWWP1\", \"evidence_location\": \"Results: Discovery of a potent ligand targeting NSD2-PWWP1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"No appreciable binding up to 20 µM; this is not a measured infinite Kd.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:34782742\", \"role\": \"negative_control\", \"uncertainty\": null, \"units\": \"µM\", \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.05% Tween-20; 0.5% DMSO", "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "UNC7145", "conditions": "{\"highest_tested_concentration_uM\": 20, \"phase3_verification\": \"SV02A\", \"purified_tags\": \"AviTag/NSD2(208–368)/polyhistidine; biotinylated\", \"source_protocol_highest_concentration_uM\": 2}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "negative_binding_test", "evidence_location": "Results: Discovery of a potent ligand targeting NSD2-PWWP1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "interpretation": "No appreciable binding up to 20 µM; this is not a measured infinite Kd.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": 7.4, "pdb_id": null, "preparation_id": "PREP:UNC7145", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:34782742", "remaining_uncertainty": "Primary-source concentration discrepancy: Results report no appreciable binding up to 20 uM, but SPR Methods state 2 uM as highest concentration. Neither is converted into a Kd bound; human source review required.", "replicates": null, "role": "negative_control", "source_component_url": null, "source_id": "S02", "source_reported_uncertainty": null, "source_reported_units": "µM", "source_reported_value": null, "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": "µM", "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": 2.0, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 398, "assay_construct_start": 263, "assay_record_id": "PWWP:ASSAY:0008", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0008\", \"assay_type\": \"SPR Kd\", \"ccd_id\": \"EJE\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"BI-9321\", \"conditions\": {}, \"domain\": \"PWWP1\", \"evidence_location\": \"SGC probe developer report: Overview\", \"evidence_url\": \"https://www.thesgc.org/chemical-probes/bi-9321\", \"gene\": \"NSD3\", \"interpretation\": \"Primary developer website; original full article assay table was not retrieved.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6G2O\", \"reference_id\": \"PMID:31285596\", \"role\": \"reported_chemical_probe\", \"uncertainty\": null, \"units\": \"nM\", \"value\": 166, \"value_operator\": \"=\", \"verification_level\": \"primary_developer_assay_report_verified\"}", "buffer": "50 mM Tris; 150 mM NaCl; 1 mM TCEP; 0.005% Tween-20; 2% DMSO", "ccd_id": "EJE", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:WOAOENGFAAUUGT-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "BI-9321", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:Q9BZ95:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "SGC probe developer report: Overview", "evidence_url": "https://www.thesgc.org/chemical-probes/bi-9321", "gene": "NSD3", "interpretation": "Primary developer website; original full article assay table was not retrieved.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 8.0, "pdb_id": "6G2O", "preparation_id": "PREP:BI-9321", "protein_id": "UP:Q9BZ95", "qualitative_result": null, "reference_id": "PMID:31285596", "remaining_uncertainty": "Primary replicate conflict: Figure 3a states n=3 independent experiments, while Supplementary Table 7 states SPR n=4; both report SD. Indexed primary SPR Methods supply residues 263–398 and buffer, but the full PDF was unavailable. Exact assay temperature, mutations and per-dose contact times remain not inspected.", "replicates": "3 independent experiments (Figure 3a); 4 (Supplementary Table 7); unresolved source discrepancy", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S03", "source_reported_uncertainty": "3.0", "source_reported_units": "nM", "source_reported_value": "166", "source_verification_scope": "Phase 3 actual publisher Supplementary Table 7 and official Figure 3/4 captions; selected indexed accepted-manuscript Methods, full PDF unavailable (403); developer identity page", "temperature_C": null, "uncertainty": 3.0, "uncertainty_type": "SD", "uncertainty_uM": 0.003, "unit_conversion": null, "units": "nM", "value": 166.0, "value_operator": "=", "value_uM": 0.166, "verification_level": "primary_developer_assay_report_verified", "compound_id": "INCHIKEY:WOAOENGFAAUUGT-UHFFFAOYSA-N", "endpoint": "Kd", "method": "SPR", "normalized_exact_uM": 0.166, "organism": "Homo sapiens", "publication_year": 2019, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "09598b542f0dc314439f97e8ea6488765d93a05cb048a2b61c638f7b75a77149", "is_negative": false, "source_original": { "DMSO_percent": 2.0, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 398, "assay_construct_start": 263, "assay_record_id": "PWWP:ASSAY:0008", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0008\", \"assay_type\": \"SPR Kd\", \"ccd_id\": \"EJE\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"BI-9321\", \"conditions\": {}, \"domain\": \"PWWP1\", \"evidence_location\": \"SGC probe developer report: Overview\", \"evidence_url\": \"https://www.thesgc.org/chemical-probes/bi-9321\", \"gene\": \"NSD3\", \"interpretation\": \"Primary developer website; original full article assay table was not retrieved.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6G2O\", \"reference_id\": \"PMID:31285596\", \"role\": \"reported_chemical_probe\", \"uncertainty\": null, \"units\": \"nM\", \"value\": 166, \"value_operator\": \"=\", \"verification_level\": \"primary_developer_assay_report_verified\"}", "buffer": "50 mM Tris; 150 mM NaCl; 1 mM TCEP; 0.005% Tween-20; 2% DMSO", "ccd_id": "EJE", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:WOAOENGFAAUUGT-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "BI-9321", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:Q9BZ95:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "SGC probe developer report: Overview", "evidence_url": "https://www.thesgc.org/chemical-probes/bi-9321", "gene": "NSD3", "interpretation": "Primary developer website; original full article assay table was not retrieved.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 8.0, "pdb_id": "6G2O", "preparation_id": "PREP:BI-9321", "protein_id": "UP:Q9BZ95", "qualitative_result": null, "reference_id": "PMID:31285596", "remaining_uncertainty": "Primary replicate conflict: Figure 3a states n=3 independent experiments, while Supplementary Table 7 states SPR n=4; both report SD. Indexed primary SPR Methods supply residues 263–398 and buffer, but the full PDF was unavailable. Exact assay temperature, mutations and per-dose contact times remain not inspected.", "replicates": "3 independent experiments (Figure 3a); 4 (Supplementary Table 7); unresolved source discrepancy", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S03", "source_reported_uncertainty": "3.0", "source_reported_units": "nM", "source_reported_value": "166", "source_verification_scope": "Phase 3 actual publisher Supplementary Table 7 and official Figure 3/4 captions; selected indexed accepted-manuscript Methods, full PDF unavailable (403); developer identity page", "temperature_C": null, "uncertainty": 3.0, "uncertainty_type": "SD", "uncertainty_uM": 0.003, "unit_conversion": null, "units": "nM", "value": 166.0, "value_operator": "=", "value_uM": 0.166, "verification_level": "primary_developer_assay_report_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0009", "assay_type": "NanoBRET IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0009\", \"assay_type\": \"NanoBRET IC50\", \"ccd_id\": \"EJE\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"BI-9321\", \"conditions\": {\"cell_line\": \"U2OS\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"SGC probe developer report: Overview\", \"evidence_url\": \"https://www.thesgc.org/chemical-probes/bi-9321\", \"gene\": \"NSD3\", \"interpretation\": \"\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6G2O\", \"reference_id\": \"PMID:31285596\", \"role\": \"reported_chemical_probe\", \"uncertainty\": null, \"units\": \"µM\", \"value\": 1.2, \"value_operator\": \"=\", \"verification_level\": \"primary_developer_assay_report_verified\"}", "buffer": null, "ccd_id": "EJE", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:WOAOENGFAAUUGT-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "BI-9321", "conditions": "{\"cell_line\": \"U2OS\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:Q9BZ95:PWWP1", "endpoint_label_status": null, "evidence_class": "cellular_interaction_response", "evidence_location": "SGC probe developer report: Overview", "evidence_url": "https://www.thesgc.org/chemical-probes/bi-9321", "gene": "NSD3", "interpretation": null, "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "6G2O", "preparation_id": "PREP:BI-9321", "protein_id": "UP:Q9BZ95", "qualitative_result": null, "reference_id": "PMID:31285596", "remaining_uncertainty": "The value 1.2 ± 0.06 uM, SD and n=3 were verified in the actual Supplementary Table 7. Full NanoBRET construct and conditions were not inspected. The 1.4 uM direct tracer-engagement endpoint is separate from this histone PPI assay.", "replicates": "3 independent replicates (Figure 4e; also Supplementary Table 7)", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S03", "source_reported_uncertainty": "0.06", "source_reported_units": "µM", "source_reported_value": "1.2", "source_verification_scope": "Phase 3 actual publisher Supplementary Table 7 and official Figure 3/4 captions; selected indexed accepted-manuscript Methods, full PDF unavailable (403); developer identity page", "temperature_C": null, "uncertainty": 0.06, "uncertainty_type": "SD", "uncertainty_uM": 0.06, "unit_conversion": null, "units": "µM", "value": 1.2, "value_operator": "=", "value_uM": 1.2, "verification_level": "primary_developer_assay_report_verified", "compound_id": "INCHIKEY:WOAOENGFAAUUGT-UHFFFAOYSA-N", "endpoint": "IC50", "method": "NanoBRET", "normalized_exact_uM": 1.2, "organism": "Homo sapiens", "publication_year": 2019, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "d81f07907c62c71d3be8efb70d36d0f87a02e504c926113d8e3f019f1e1a7478", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0009", "assay_type": "NanoBRET IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0009\", \"assay_type\": \"NanoBRET IC50\", \"ccd_id\": \"EJE\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"BI-9321\", \"conditions\": {\"cell_line\": \"U2OS\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"SGC probe developer report: Overview\", \"evidence_url\": \"https://www.thesgc.org/chemical-probes/bi-9321\", \"gene\": \"NSD3\", \"interpretation\": \"\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"6G2O\", \"reference_id\": \"PMID:31285596\", \"role\": \"reported_chemical_probe\", \"uncertainty\": null, \"units\": \"µM\", \"value\": 1.2, \"value_operator\": \"=\", \"verification_level\": \"primary_developer_assay_report_verified\"}", "buffer": null, "ccd_id": "EJE", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:WOAOENGFAAUUGT-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "BI-9321", "conditions": "{\"cell_line\": \"U2OS\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:Q9BZ95:PWWP1", "endpoint_label_status": null, "evidence_class": "cellular_interaction_response", "evidence_location": "SGC probe developer report: Overview", "evidence_url": "https://www.thesgc.org/chemical-probes/bi-9321", "gene": "NSD3", "interpretation": null, "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "6G2O", "preparation_id": "PREP:BI-9321", "protein_id": "UP:Q9BZ95", "qualitative_result": null, "reference_id": "PMID:31285596", "remaining_uncertainty": "The value 1.2 ± 0.06 uM, SD and n=3 were verified in the actual Supplementary Table 7. Full NanoBRET construct and conditions were not inspected. The 1.4 uM direct tracer-engagement endpoint is separate from this histone PPI assay.", "replicates": "3 independent replicates (Figure 4e; also Supplementary Table 7)", "role": "reported_chemical_probe", "source_component_url": null, "source_id": "S03", "source_reported_uncertainty": "0.06", "source_reported_units": "µM", "source_reported_value": "1.2", "source_verification_scope": "Phase 3 actual publisher Supplementary Table 7 and official Figure 3/4 captions; selected indexed accepted-manuscript Methods, full PDF unavailable (403); developer identity page", "temperature_C": null, "uncertainty": 0.06, "uncertainty_type": "SD", "uncertainty_uM": 0.06, "unit_conversion": null, "units": "µM", "value": 1.2, "value_operator": "=", "value_uM": 1.2, "verification_level": "primary_developer_assay_report_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 93, "assay_construct_start": 1, "assay_record_id": "PWWP:ASSAY:0010", "assay_type": "NMR chemical-shift perturbation Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0010\", \"assay_type\": \"NMR chemical-shift perturbation Kd\", \"ccd_id\": \"QMR\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"varenicline\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results; Figure 1E\", \"evidence_url\": \"https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981\", \"gene\": \"HDGFL2\", \"interpretation\": \"Converted from 0.25 ± 0.04 mM. 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Receptor pharmacology in other systems is not evidence of PWWP potency.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.4, "pdb_id": "8Z6O", "preparation_id": "PREP:VARENICLINE", "protein_id": "UP:Q7Z4V5", "qualitative_result": null, "reference_id": "PMID:39031937", "remaining_uncertainty": "Full assay buffer, temperature and incubation metadata not transcribed; null means uncurated, not absent.", "replicates": null, "role": "experimentally_studied_fragment_ligand", "source_component_url": null, "source_id": "S04", "source_reported_uncertainty": "0.04", "source_reported_units": "mM", "source_reported_value": "0.25", "source_verification_scope": "primary_publisher_selected_indexed_Results_and_Methods_passages; Figure S2 not independently retrieved", "temperature_C": null, "uncertainty": 40.0, "uncertainty_type": "fitting_error", "uncertainty_uM": 40.0, "unit_conversion": "0.25 mM × 1000 = 250 µM; 0.04 mM × 1000 = 40 µM", "units": "µM", "value": 250.0, "value_operator": "=", "value_uM": 250.0, "verification_level": "primary_full_text_sections_verified", "compound_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N", "endpoint": "Kd", "method": "NMR chemical-shift perturbation", "normalized_exact_uM": 250.0, "organism": "Homo sapiens", "publication_year": 2024, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "2b9c01d4150ca3f35a87bce9ed5d4dde79bfafc9ecb109e3891ecdca18c484f1", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 93, "assay_construct_start": 1, "assay_record_id": "PWWP:ASSAY:0010", "assay_type": "NMR chemical-shift perturbation Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0010\", \"assay_type\": \"NMR chemical-shift perturbation Kd\", \"ccd_id\": \"QMR\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"varenicline\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results; Figure 1E\", \"evidence_url\": \"https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981\", \"gene\": \"HDGFL2\", \"interpretation\": \"Converted from 0.25 ± 0.04 mM. Receptor pharmacology in other systems is not evidence of PWWP potency.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"8Z6O\", \"reference_id\": \"PMID:39031937\", \"role\": \"experimentally_studied_fragment_ligand\", \"uncertainty\": 40, \"units\": \"µM\", \"value\": 250, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "HEPES-buffered saline; exact buffer/salt concentrations not restated in CSP subsection", "ccd_id": "QMR", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "varenicline", "conditions": "{\"fit_model\": \"1:1 binding; global fit with shared Kd\", \"ligand_to_protein_molar_ratio_range\": [0, 6], \"protein_concentration_uM\": 100, \"protein_construct\": \"HDGFL2 1–93\"}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:Q7Z4V5:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "Results; Figure 1E", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981", "gene": "HDGFL2", "interpretation": "Converted from 0.25 ± 0.04 mM. Receptor pharmacology in other systems is not evidence of PWWP potency.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.4, "pdb_id": "8Z6O", "preparation_id": "PREP:VARENICLINE", "protein_id": "UP:Q7Z4V5", "qualitative_result": null, "reference_id": "PMID:39031937", "remaining_uncertainty": "Full assay buffer, temperature and incubation metadata not transcribed; null means uncurated, not absent.", "replicates": null, "role": "experimentally_studied_fragment_ligand", "source_component_url": null, "source_id": "S04", "source_reported_uncertainty": "0.04", "source_reported_units": "mM", "source_reported_value": "0.25", "source_verification_scope": "primary_publisher_selected_indexed_Results_and_Methods_passages; Figure S2 not independently retrieved", "temperature_C": null, "uncertainty": 40.0, "uncertainty_type": "fitting_error", "uncertainty_uM": 40.0, "unit_conversion": "0.25 mM × 1000 = 250 µM; 0.04 mM × 1000 = 40 µM", "units": "µM", "value": 250.0, "value_operator": "=", "value_uM": 250.0, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 93, "assay_construct_start": 1, "assay_record_id": "PWWP:ASSAY:0011", "assay_type": "NMR chemical-shift perturbation Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0011\", \"assay_type\": \"NMR chemical-shift perturbation Kd\", \"ccd_id\": \"A1D73\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"BPP\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results; Figure 1E\", \"evidence_url\": \"https://febs.onlinelibrary.wiley.com/doi/10.1002/1873-3468.14981\", \"gene\": \"HDGFL2\", \"interpretation\": \"Authors report intermediate-exchange limitations and additional ITC validation. 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Exact per-row kinetic-versus-steady-state fit choice and exact n beyond table footnote not specified. 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Chemical preparation identity remains as curated.", "replicates": "at least 3 independent replicates (Table 1 general SPR definition)", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.31", "source_reported_units": "µM", "source_reported_value": "2.3", "source_verification_scope": "Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected", "temperature_C": 25, "uncertainty": 0.31, "uncertainty_type": "SD", "uncertainty_uM": 0.31, "unit_conversion": null, "units": "µM", "value": 2.3, "value_operator": "=", "value_uM": 2.3, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": 0.3, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 350, "assay_construct_start": 211, "assay_record_id": "PWWP:ASSAY:0026", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0026\", \"assay_type\": \"SPR Kd\", \"ccd_id\": null, \"compound_name\": \"compound 12 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 211–350\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SD\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Affinity pertains to assay construct; crystal mutations and boundaries are separately recorded.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.31, \"units\": \"µM\", \"value\": 2.8, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.1 mM TCEP; 0.05% (w/v) Tween-20; 0.3% (v/v) DMSO", "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 12 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 211–350\", \"purified_tags\": \"N-terminal GS remnant; C-terminal Avi; biotinylated after GST/6His removal\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SD\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Affinity pertains to assay construct; crystal mutations and boundaries are separately recorded.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.5, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_12", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "Assay-specific buffer and temperature verified from SI page 9; tag/construct from Table S2. 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Exact per-row kinetic-versus-steady-state fit choice and exact n beyond table footnote not specified. Chemical preparation identity remains as curated.", "replicates": "at least 3 independent replicates (Table 1 general SPR definition)", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.31", "source_reported_units": "µM", "source_reported_value": "2.8", "source_verification_scope": "Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected", "temperature_C": 25, "uncertainty": 0.31, "uncertainty_type": "SD", "uncertainty_uM": 0.31, "unit_conversion": null, "units": "µM", "value": 2.8, "value_operator": "=", "value_uM": 2.8, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": 0.3, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 350, "assay_construct_start": 211, "assay_record_id": "PWWP:ASSAY:0027", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0027\", \"assay_type\": \"SPR Kd\", \"ccd_id\": null, \"compound_name\": \"compound 13 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 211–350\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SD\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Affinity pertains to assay construct; crystal mutations and boundaries are separately recorded.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.05, \"units\": \"µM\", \"value\": 1.52, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.1 mM TCEP; 0.05% (w/v) Tween-20; 0.3% (v/v) DMSO", "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 13 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 211–350\", \"purified_tags\": \"N-terminal GS remnant; C-terminal Avi; biotinylated after GST/6His removal\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SD\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Affinity pertains to assay construct; crystal mutations and boundaries are separately recorded.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.5, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_13", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "Assay-specific buffer and temperature verified from SI page 9; tag/construct from Table S2. Exact per-row kinetic-versus-steady-state fit choice and exact n beyond table footnote not specified. Chemical preparation identity remains as curated.", "replicates": "at least 3 independent replicates (Table 1 general SPR definition)", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.05", "source_reported_units": "µM", "source_reported_value": "1.52", "source_verification_scope": "Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected", "temperature_C": 25, "uncertainty": 0.05, "uncertainty_type": "SD", "uncertainty_uM": 0.05, "unit_conversion": null, "units": "µM", "value": 1.52, "value_operator": "=", "value_uM": 1.52, "verification_level": "primary_full_text_sections_verified", "compound_id": "PREP:COLLIE2025_13", "endpoint": "Kd", "method": "SPR", "normalized_exact_uM": 1.52, "organism": "Homo sapiens", "publication_year": 2025, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "23dff55b7536c9d14f9e3fdd76f3c65682b87c47dfefba76a8520ced61390d22", "is_negative": false, "source_original": { "DMSO_percent": 0.3, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 350, "assay_construct_start": 211, "assay_record_id": "PWWP:ASSAY:0027", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0027\", \"assay_type\": \"SPR Kd\", \"ccd_id\": null, \"compound_name\": \"compound 13 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 211–350\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SD\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Affinity pertains to assay construct; crystal mutations and boundaries are separately recorded.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.05, \"units\": \"µM\", \"value\": 1.52, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.1 mM TCEP; 0.05% (w/v) Tween-20; 0.3% (v/v) DMSO", "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 13 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 211–350\", \"purified_tags\": \"N-terminal GS remnant; C-terminal Avi; biotinylated after GST/6His removal\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SD\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "direct_binding_affinity", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Affinity pertains to assay construct; crystal mutations and boundaries are separately recorded.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": 7.5, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_13", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "Assay-specific buffer and temperature verified from SI page 9; tag/construct from Table S2. Exact per-row kinetic-versus-steady-state fit choice and exact n beyond table footnote not specified. Chemical preparation identity remains as curated.", "replicates": "at least 3 independent replicates (Table 1 general SPR definition)", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.05", "source_reported_units": "µM", "source_reported_value": "1.52", "source_verification_scope": "Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected", "temperature_C": 25, "uncertainty": 0.05, "uncertainty_type": "SD", "uncertainty_uM": 0.05, "unit_conversion": null, "units": "µM", "value": 1.52, "value_operator": "=", "value_uM": 1.52, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0028", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0028\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": null, \"compound_name\": \"compound 6 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.08, \"units\": \"µM\", \"value\": 1.24, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 6 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_6", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "2", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.08", "source_reported_units": "µM", "source_reported_value": "1.24", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.08, "uncertainty_type": "SEM", "uncertainty_uM": 0.08, "unit_conversion": null, "units": "µM", "value": 1.24, "value_operator": "=", "value_uM": 1.24, "verification_level": "primary_full_text_sections_verified", "compound_id": "PREP:COLLIE2025_6", "endpoint": "IC50", "method": "HTRF displacement", "normalized_exact_uM": 1.24, "organism": "Homo sapiens", "publication_year": 2025, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "d31d5243d7783854e79495af3b75c897e493e6f7d5502dc7406e4ad123feaefe", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0028", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0028\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": null, \"compound_name\": \"compound 6 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.08, \"units\": \"µM\", \"value\": 1.24, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 6 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_6", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "2", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.08", "source_reported_units": "µM", "source_reported_value": "1.24", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.08, "uncertainty_type": "SEM", "uncertainty_uM": 0.08, "unit_conversion": null, "units": "µM", "value": 1.24, "value_operator": "=", "value_uM": 1.24, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0029", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0029\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": \"A1IEF\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"compound 7 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"9FOE\", \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.01, \"units\": \"µM\", \"value\": 0.21, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": "A1IEF", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:HHACEXLLNHJLFT-INIZCTEOSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "compound 7 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "9FOE", "preparation_id": "PREP:COLLIE2025_7", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "at least 3", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.01", "source_reported_units": "µM", "source_reported_value": "0.21", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.01, "uncertainty_type": "SEM", "uncertainty_uM": 0.01, "unit_conversion": null, "units": "µM", "value": 0.21, "value_operator": "=", "value_uM": 0.21, "verification_level": "primary_full_text_sections_verified", "compound_id": "INCHIKEY:HHACEXLLNHJLFT-INIZCTEOSA-N", "endpoint": "IC50", "method": "HTRF displacement", "normalized_exact_uM": 0.21, "organism": "Homo sapiens", "publication_year": 2025, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "a35b96a8a0ecd79abf838e025cc07186635d60b69a1e38f19def0cc2cf8704ce", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0029", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0029\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": \"A1IEF\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"compound 7 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"9FOE\", \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.01, \"units\": \"µM\", \"value\": 0.21, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": "A1IEF", "ccd_mapping_source": "Provenance/Literature/ligand_ccd_associations.json", "chemical_id": "INCHIKEY:HHACEXLLNHJLFT-INIZCTEOSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "compound 7 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "9FOE", "preparation_id": "PREP:COLLIE2025_7", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "at least 3", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.01", "source_reported_units": "µM", "source_reported_value": "0.21", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.01, "uncertainty_type": "SEM", "uncertainty_uM": 0.01, "unit_conversion": null, "units": "µM", "value": 0.21, "value_operator": "=", "value_uM": 0.21, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0030", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0030\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": null, \"compound_name\": \"compound 12 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.06, \"units\": \"µM\", \"value\": 2.49, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 12 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_12", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "2", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.06", "source_reported_units": "µM", "source_reported_value": "2.49", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.06, "uncertainty_type": "SEM", "uncertainty_uM": 0.06, "unit_conversion": null, "units": "µM", "value": 2.49, "value_operator": "=", "value_uM": 2.49, "verification_level": "primary_full_text_sections_verified", "compound_id": "PREP:COLLIE2025_12", "endpoint": "IC50", "method": "HTRF displacement", "normalized_exact_uM": 2.49, "organism": "Homo sapiens", "publication_year": 2025, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "edb1b4f2fa51ca1df4aecb66a6dde772f29a106cce6a990d2930ae517b34b653", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0030", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0030\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": null, \"compound_name\": \"compound 12 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.06, \"units\": \"µM\", \"value\": 2.49, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 12 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": 2, \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_12", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "2", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.06", "source_reported_units": "µM", "source_reported_value": "2.49", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.06, "uncertainty_type": "SEM", "uncertainty_uM": 0.06, "unit_conversion": null, "units": "µM", "value": 2.49, "value_operator": "=", "value_uM": 2.49, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0031", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0031\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": null, \"compound_name\": \"compound 13 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.06, \"units\": \"µM\", \"value\": 1.31, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 13 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_13", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "at least 3", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.06", "source_reported_units": "µM", "source_reported_value": "1.31", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.06, "uncertainty_type": "SEM", "uncertainty_uM": 0.06, "unit_conversion": null, "units": "µM", "value": 1.31, "value_operator": "=", "value_uM": 1.31, "verification_level": "primary_full_text_sections_verified", "compound_id": "PREP:COLLIE2025_13", "endpoint": "IC50", "method": "HTRF displacement", "normalized_exact_uM": 1.31, "organism": "Homo sapiens", "publication_year": 2025, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "48275fd9fdea6ff27fae10557702a222d347e90ef5e2116d97636f5b848d58cc", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 368, "assay_construct_start": 208, "assay_record_id": "PWWP:ASSAY:0031", "assay_type": "HTRF displacement IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0031\", \"assay_type\": \"HTRF displacement IC50\", \"ccd_id\": null, \"compound_name\": \"compound 13 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208–368\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}, \"domain\": \"PWWP1\", \"evidence_location\": \"Table 1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/\", \"gene\": \"NSD2\", \"interpretation\": \"Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.06, \"units\": \"µM\", \"value\": 1.31, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "compound 13 (Collie 2025)", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD2 208–368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"replicates\": \"at least 3\", \"uncertainty_type\": \"SEM\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Table 1", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD2", "interpretation": "Probe displacement from the H3K36me2 binding site; not catalytic SET-domain inhibition.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_13", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:40959233", "remaining_uncertainty": "HTRF full conditions are referenced to Carlino et al. 2024 DOI 10.1021/acs.jmedchem.4c00215. Its main protocol remains inaccessible after official repository checks. The actual supplement was inspected but contains no HTRF protocol. Table 1 reports SEM; independence level of HTRF replicates is not specified.", "replicates": "at least 3", "role": "experimentally_studied_ligand", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": "0.06", "source_reported_units": "µM", "source_reported_value": "1.31", "source_verification_scope": "Phase 3 primary Table 1 and actual Collie supporting PDF pages 7, 9 and 14; Carlino supporting PDF contents inspected, but the inherited main-article HTRF method remains not inspected after documented access attempts.", "temperature_C": null, "uncertainty": 0.06, "uncertainty_type": "SEM", "uncertainty_uM": 0.06, "unit_conversion": null, "units": "µM", "value": 1.31, "value_operator": "=", "value_uM": 1.31, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0032", "assay_type": "AlphaScreen inhibition IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0032\", \"assay_type\": \"AlphaScreen inhibition IC50\", \"ccd_id\": null, \"compound_name\": \"NbH10\", \"conditions\": {\"partner\": \"H3K36me3 nucleosomes\", \"protein\": \"full-length LEDGF/p75\"}, \"domain\": \"PWWP\", \"evidence_location\": \"Section 3.6; Figure 3\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/\", \"gene\": \"PSIP1\", \"interpretation\": \"Macromolecular binder. NbH10-alone crystal coordinates do not establish a PWWP-bound complex.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:42194065\", \"role\": \"experimentally_studied_macromolecular_binder\", \"uncertainty\": 0.15, \"units\": \"µM\", \"value\": 0.94, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "named_macromolecule_no_full_sequence_identity", "component_context": null, "compound_name": "NbH10", "conditions": { "target": "full-length FLAG-LEDGF/p75", "binding_partner": "H3K36me3-modified nucleosomes", "target_concentration_nM": 10, "nucleosome_concentration_nM": 5, "buffer": "25 mM Tris-HCl, pH 7.4; 150 mM NaCl; 1 mM MgCl2; 1 mM DTT; 0.1% Tween 20; 0.1% BSA", "preincubation": "30 minutes at 4 °C; after nucleosome addition 1 hour at 4 °C; after beads 1 hour at room temperature" }, "crystallographic_component_ids": null, "domain": null, "domain_id": null, "endpoint_label_status": null, "evidence_class": "full_protein_chromatin_interaction_inhibition", "evidence_location": "Section 3.6; Figure 3", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/", "gene": "PSIP1", "interpretation": "PWWP-directed nanobody inhibits full-length LEDGF/p75–nucleosome interaction. The assay is not a direct isolated-PWWP-domain affinity measurement.", "molecular_entity_type": "nanobody", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:NbH10", "protein_id": "UP:O75475", "qualitative_result": null, "reference_id": "PMID:42194065", "remaining_uncertainty": "Full assay buffer, temperature and incubation metadata not transcribed; null means uncurated, not absent.", "replicates": null, "role": "experimentally_studied_macromolecular_binder", "source_component_url": null, "source_id": "S06", "source_reported_uncertainty": "0.15", "source_reported_units": "µM", "source_reported_value": "0.94", "source_verification_scope": "local_primary_full_text_XML; Table 1, methods and Results inspected", "temperature_C": null, "uncertainty": 0.15, "uncertainty_type": null, "uncertainty_uM": 0.15, "unit_conversion": null, "units": "µM", "value": 0.94, "value_operator": "=", "value_uM": 0.94, "verification_level": "primary_full_text_sections_verified", "assay_context": "purified_full_length_protein_nucleosome_interaction", "related_domain_id": "UP:O75475:PWWP1", "target_construct_description": "FLAG-tagged full-length LEDGF/p75", "target_variant": "wild type as reported", "phase5_context_review": { "assay_record_id": "PWWP:ASSAY:0032", "patch": { "domain_id": null, "domain": null, "assay_context": "purified_full_length_protein_nucleosome_interaction", "evidence_class": "full_protein_chromatin_interaction_inhibition", "related_domain_id": "UP:O75475:PWWP1", "target_construct_description": "FLAG-tagged full-length LEDGF/p75", "target_variant": "wild type as reported", "conditions": { "target": "full-length FLAG-LEDGF/p75", "binding_partner": "H3K36me3-modified nucleosomes", "target_concentration_nM": 10, "nucleosome_concentration_nM": 5, "buffer": "25 mM Tris-HCl, pH 7.4; 150 mM NaCl; 1 mM MgCl2; 1 mM DTT; 0.1% Tween 20; 0.1% BSA", "preincubation": "30 minutes at 4 °C; after nucleosome addition 1 hour at 4 °C; after beads 1 hour at room temperature" }, "interpretation": "PWWP-directed nanobody inhibits full-length LEDGF/p75–nucleosome interaction. The assay is not a direct isolated-PWWP-domain affinity measurement." }, "source_id": "P5:S:VANTIEGHEM2026", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/", "reason": "Primary Results explicitly identify full-length LEDGF/p75; Methods specify FLAG-LEDGF/p75 and H3K36me3 nucleosomes. Domain-specific evidence counts must use this reviewed context while preserving the frozen source record.", "verification_scope": "NCBI BioC full text: functional Results and AlphaScreen inhibition Methods; numerical values untouched", "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0" }, "compound_id": "PREP:NbH10", "endpoint": "IC50", "method": "AlphaScreen inhibition", "normalized_exact_uM": 0.94, "organism": "Homo sapiens", "publication_year": 2026, "source_database": "Primary literature (frozen Atlas)", "target_scope": "protein_level", "is_measured": true, "curation_version": "frozen-v1.2", "source_measurement_key": "64129d049fb146260a15967b63484dc7d02c353c3a1e459fa7c7ee13009e378f", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0032", "assay_type": "AlphaScreen inhibition IC50", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0032\", \"assay_type\": \"AlphaScreen inhibition IC50\", \"ccd_id\": null, \"compound_name\": \"NbH10\", \"conditions\": {\"partner\": \"H3K36me3 nucleosomes\", \"protein\": \"full-length LEDGF/p75\"}, \"domain\": \"PWWP\", \"evidence_location\": \"Section 3.6; Figure 3\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/\", \"gene\": \"PSIP1\", \"interpretation\": \"Macromolecular binder. NbH10-alone crystal coordinates do not establish a PWWP-bound complex.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:42194065\", \"role\": \"experimentally_studied_macromolecular_binder\", \"uncertainty\": 0.15, \"units\": \"µM\", \"value\": 0.94, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "named_macromolecule_no_full_sequence_identity", "component_context": null, "compound_name": "NbH10", "conditions": "{\"partner\": \"H3K36me3 nucleosomes\", \"protein\": \"full-length LEDGF/p75\"}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:O75475:PWWP1", "endpoint_label_status": null, "evidence_class": "biochemical_interaction_inhibition", "evidence_location": "Section 3.6; Figure 3", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13204740/", "gene": "PSIP1", "interpretation": "Macromolecular binder. NbH10-alone crystal coordinates do not establish a PWWP-bound complex.", "molecular_entity_type": "nanobody", "numeric_transcription_status": "matches_primary_report", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:NbH10", "protein_id": "UP:O75475", "qualitative_result": null, "reference_id": "PMID:42194065", "remaining_uncertainty": "Full assay buffer, temperature and incubation metadata not transcribed; null means uncurated, not absent.", "replicates": null, "role": "experimentally_studied_macromolecular_binder", "source_component_url": null, "source_id": "S06", "source_reported_uncertainty": "0.15", "source_reported_units": "µM", "source_reported_value": "0.94", "source_verification_scope": "local_primary_full_text_XML; Table 1, methods and Results inspected", "temperature_C": null, "uncertainty": 0.15, "uncertainty_type": null, "uncertainty_uM": 0.15, "unit_conversion": null, "units": "µM", "value": 0.94, "value_operator": "=", "value_uM": 0.94, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0033", "assay_type": "No pharmacological activity assigned", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0033\", \"assay_type\": \"No pharmacological activity assigned\", \"ccd_id\": null, \"compound_name\": \"Bis-Tris\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results: Trimethylated lysine histone recognition; crystallization methods\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"DNMT3A\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3LLR\", \"reference_id\": \"PMID:21720545\", \"role\": \"crystallization_buffer\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay", "ccd_id": "BTB", "ccd_mapping_source": null, "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "Bis-Tris", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:Q9Y6K1:PWWP1", "endpoint_label_status": null, "evidence_class": "structural_occupancy_association", "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/", "gene": "DNMT3A", "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.", "molecular_entity_type": "buffer_additive", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": 6.0, "pdb_id": "3LLR", "preparation_id": "PREP:BIS-TRIS", "protein_id": "UP:Q9Y6K1", "qualitative_result": null, "reference_id": "PMID:21720545", "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.", "replicates": null, "role": "crystallization_buffer", "source_component_url": null, "source_id": "S07", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": null, "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified", "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "endpoint": "Qualitative / association", "method": "No pharmacological activity assigned", "normalized_exact_uM": null, "organism": "Homo sapiens", "publication_year": 2011, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": false, "curation_version": "frozen-v1.2", "source_measurement_key": "080bdd2d08d2a3139edecd95b97814231283f631bb78d970c1d34ec9c21cd72c", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0033", "assay_type": "No pharmacological activity assigned", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0033\", \"assay_type\": \"No pharmacological activity assigned\", \"ccd_id\": null, \"compound_name\": \"Bis-Tris\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results: Trimethylated lysine histone recognition; crystallization methods\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"DNMT3A\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3LLR\", \"reference_id\": \"PMID:21720545\", \"role\": \"crystallization_buffer\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay", "ccd_id": "BTB", "ccd_mapping_source": null, "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "Bis-Tris", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:Q9Y6K1:PWWP1", "endpoint_label_status": null, "evidence_class": "structural_occupancy_association", "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/", "gene": "DNMT3A", "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.", "molecular_entity_type": "buffer_additive", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": 6.0, "pdb_id": "3LLR", "preparation_id": "PREP:BIS-TRIS", "protein_id": "UP:Q9Y6K1", "qualitative_result": null, "reference_id": "PMID:21720545", "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.", "replicates": null, "role": "crystallization_buffer", "source_component_url": null, "source_id": "S07", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": null, "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0034", "assay_type": "No pharmacological activity assigned", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0034\", \"assay_type\": \"No pharmacological activity assigned\", \"ccd_id\": null, \"compound_name\": \"Bis-Tris\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results: Trimethylated lysine histone recognition; crystallization methods\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"DNMT3B\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. 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Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3QKJ\", \"reference_id\": \"PMID:21720545\", \"role\": \"crystallization_buffer\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay", "ccd_id": "BTB", "ccd_mapping_source": null, "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "Bis-Tris", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:Q9UBC3:PWWP1", "endpoint_label_status": null, "evidence_class": "structural_occupancy_association", "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/", "gene": "DNMT3B", "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.", "molecular_entity_type": "buffer_additive", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": 6.5, "pdb_id": "3QKJ", "preparation_id": "PREP:BIS-TRIS", "protein_id": "UP:Q9UBC3", "qualitative_result": null, "reference_id": "PMID:21720545", "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.", "replicates": null, "role": "crystallization_buffer", "source_component_url": null, "source_id": "S07", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": null, "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": null, "abstract_reported_endpoint": "Kd", "abstract_reported_method": null, "abstract_reported_units": "µM", "abstract_reported_value": 8.33, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0035", "assay_type": "Quantitative assay verification pending", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0035\", \"assay_type\": \"Quantitative assay verification pending\", \"ccd_id\": null, \"compound_name\": \"HS13\", \"conditions\": {}, \"domain\": \"PWWP1\", \"evidence_location\": \"Abstract\", \"evidence_url\": \"https://doi.org/10.1016/j.bmc.2026.118751\", \"gene\": \"NSD2\", \"interpretation\": \"Abstract describes C294 covalency and an affinity value; full assay details were inaccessible, so numerical pharmacology is intentionally uncurated.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:42442058\", \"role\": \"reported_covalent_ligand\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"abstract_only_quantitative_verification_pending\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "HS13", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "abstract_reported_covalent_association", "evidence_location": "Abstract", "evidence_url": "https://doi.org/10.1016/j.bmc.2026.118751", "gene": "NSD2", "interpretation": "Abstract describes C294 covalency and an affinity value; full assay details were inaccessible, so numerical pharmacology is intentionally uncurated.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:HS13", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:42442058", "remaining_uncertainty": "Primary abstract reports Kd 8.33 µM and C294 covalency; full assay method, construct, uncertainty and exact chemical identity not verified. Main value remains null.", "replicates": null, "role": "reported_covalent_ligand", "source_component_url": null, "source_id": "S08", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "source_verification_scope": "PubMed_primary_article_abstract_only", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": null, "value": null, "value_operator": null, "value_uM": null, "verification_level": "abstract_only_quantitative_verification_pending", "compound_id": "PREP:HS13", "endpoint": "Qualitative / association", "method": "Quantitative assay verification pending", "normalized_exact_uM": null, "organism": "Homo sapiens", "publication_year": 2026, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": false, "curation_version": "frozen-v1.2", "source_measurement_key": "615adb7a09e61dc2ca3bd10ea25e006ed79b76ec2aa5aefae2212a595ee0fee6", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": "Kd", "abstract_reported_method": null, "abstract_reported_units": "µM", "abstract_reported_value": 8.33, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0035", "assay_type": "Quantitative assay verification pending", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "retain_with_explicit_endpoint_and_identity", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0035\", \"assay_type\": \"Quantitative assay verification pending\", \"ccd_id\": null, \"compound_name\": \"HS13\", \"conditions\": {}, \"domain\": \"PWWP1\", \"evidence_location\": \"Abstract\", \"evidence_url\": \"https://doi.org/10.1016/j.bmc.2026.118751\", \"gene\": \"NSD2\", \"interpretation\": \"Abstract describes C294 covalency and an affinity value; full assay details were inaccessible, so numerical pharmacology is intentionally uncurated.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:42442058\", \"role\": \"reported_covalent_ligand\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"abstract_only_quantitative_verification_pending\"}", "buffer": null, "ccd_id": null, "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "paper_label_exact_identity_unresolved", "component_context": null, "compound_name": "HS13", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint_label_status": null, "evidence_class": "abstract_reported_covalent_association", "evidence_location": "Abstract", "evidence_url": "https://doi.org/10.1016/j.bmc.2026.118751", "gene": "NSD2", "interpretation": "Abstract describes C294 covalency and an affinity value; full assay details were inaccessible, so numerical pharmacology is intentionally uncurated.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": null, "preparation_id": "PREP:HS13", "protein_id": "UP:O96028", "qualitative_result": null, "reference_id": "PMID:42442058", "remaining_uncertainty": "Primary abstract reports Kd 8.33 µM and C294 covalency; full assay method, construct, uncertainty and exact chemical identity not verified. 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M3L is a modified polymer monomer, not a free drug. The modeled subset must be distinguished from the full deposited peptide.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3QBY\", \"reference_id\": \"PMID:21720545\", \"role\": \"histone methyllysine surrogate/partially resolved peptide\", \"source_component_url\": \"https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": "M3L", "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity", "component_context": "nonstandard_polymer_monomer", "compound_name": "H4K20me3 peptide / trimethyllysine monomer", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:Q7Z4V5:PWWP1", "endpoint_label_status": null, "evidence_class": "structural_occupancy_association", "evidence_location": "Table 2; RCSB polymer entity 2", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/", "gene": "HDGFL2", "interpretation": "Chain H is an 11-residue H4K20me3 peptide AKRHR(M3L)VLRDN. M3L is a modified polymer monomer, not a free drug. The modeled subset must be distinguished from the full deposited peptide.", "molecular_entity_type": "modified_histone_peptide", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "3QBY", "preparation_id": "PREP:H4K20me3_11mer", "protein_id": "UP:Q7Z4V5", "qualitative_result": null, "reference_id": "PMID:21720545", "remaining_uncertainty": "M3L has a polymer residue identity. 3QBY structural occupancy coexists with very weak unfittable solution affinity in Table 1.", "replicates": null, "role": "histone methyllysine surrogate/partially resolved peptide", "source_component_url": "https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2", "source_id": "S07", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": null, "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified", "compound_id": "PREP:H4K20me3_11mer", "endpoint": "Qualitative / association", "method": "X-ray structural association; no pharmacological activity assigned", "normalized_exact_uM": null, "organism": "Homo sapiens", "publication_year": 2011, "source_database": "Primary literature (frozen Atlas)", "target_scope": "domain_specific", "is_measured": false, "curation_version": "frozen-v1.2", "source_measurement_key": "a363822c867f349dd105a00212e0aa68b251ca31d931e12e58813894962fe19d", "is_negative": false, "source_original": { "DMSO_percent": null, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": null, "assay_construct_start": null, "assay_record_id": "PWWP:ASSAY:0036", "assay_type": "X-ray structural association; no pharmacological activity assigned", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": "separate_whole_peptide_preparation_from_M3L_monomer", "baseline_assay_record": 1, "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0036\", \"assay_type\": \"X-ray structural association; no pharmacological activity assigned\", \"ccd_id\": \"M3L\", \"component_context\": \"nonstandard_polymer_monomer\", \"compound_name\": \"H4K20me3 peptide / trimethyllysine monomer\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Table 2; RCSB polymer entity 2\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"HDGFL2\", \"interpretation\": \"Chain H is an 11-residue H4K20me3 peptide AKRHR(M3L)VLRDN. 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The modeled subset must be distinguished from the full deposited peptide.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3QBY\", \"reference_id\": \"PMID:21720545\", \"role\": \"histone methyllysine surrogate/partially resolved peptide\", \"source_component_url\": \"https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}", "buffer": null, "ccd_id": "M3L", "ccd_mapping_source": null, "chemical_id": null, "chemical_identity_status": "defined_modified_peptide_sequence_not_monomer_identity", "component_context": "nonstandard_polymer_monomer", "compound_name": "H4K20me3 peptide / trimethyllysine monomer", "conditions": "{}", "crystallographic_component_ids": null, "domain": "PWWP", "domain_id": "UP:Q7Z4V5:PWWP1", "endpoint_label_status": null, "evidence_class": "structural_occupancy_association", "evidence_location": "Table 2; RCSB polymer entity 2", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/", "gene": "HDGFL2", "interpretation": "Chain H is an 11-residue H4K20me3 peptide AKRHR(M3L)VLRDN. 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The modeled subset must be distinguished from the full deposited peptide.", "molecular_entity_type": "modified_histone_peptide", "numeric_transcription_status": "not_a_quantitative_affinity_record", "numeric_value_inferred_from_structure": 0, "pH": null, "pdb_id": "3QBY", "preparation_id": "PREP:H4K20me3_11mer", "protein_id": "UP:Q7Z4V5", "qualitative_result": null, "reference_id": "PMID:21720545", "remaining_uncertainty": "M3L has a polymer residue identity. 3QBY structural occupancy coexists with very weak unfittable solution affinity in Table 1.", "replicates": null, "role": "histone methyllysine surrogate/partially resolved peptide", "source_component_url": "https://data.rcsb.org/rest/v1/core/polymer_entity/3QBY/2", "source_id": "S07", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected", "temperature_C": null, "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": null, "value": null, "value_operator": null, "value_uM": null, "verification_level": "primary_full_text_sections_verified" } }, { "DMSO_percent": 0.3, "abstract_reported_endpoint": null, "abstract_reported_method": null, "abstract_reported_units": null, "abstract_reported_value": null, "assay_construct_end": 398, "assay_construct_start": 263, "assay_record_id": "PWWP11:ASSAY:0001", "assay_type": "SPR Kd counter-screen", "assay_value_transferred_to_modeled_stereoisomers": 0, "audit_decision": null, "baseline_assay_record": 0, "baseline_original": null, "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.1 mM TCEP; 0.05% (w/v) Tween-20; 0.3% (v/v) DMSO", "ccd_id": "V01", "ccd_mapping_source": null, "chemical_id": "INCHIKEY:KOZGEDUWAQFVAV-UHFFFAOYSA-N", "chemical_identity_status": "exact_single_CCD_identity", "component_context": null, "compound_name": "UNC6934", "conditions": "{\"assay_substitutions\": \"not listed for assay constructs; 9FOE crystallographic mutants kept separate\", \"phase3_verification\": \"SV05A/SV05B\", \"protein_construct\": \"NSD3 263–398\", \"purified_tags\": \"N-terminal 6His-TEV retained\"}", "crystallographic_component_ids": null, "domain": "PWWP1", "domain_id": "UP:Q9BZ95:PWWP1", "endpoint_label_status": null, "evidence_class": "censored_binding_limit", "evidence_location": "Table 1 NSD3 (263–398) column", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD3", "interpretation": "Single counter-target experiment; not evidence of proteome-wide selectivity. 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Original experiment replicate/statistic assignment and construct remain uncurated; this is not a second 2024 experiment.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "additional_source_urls": [ "https://www.nature.com/articles/s41589-024-01660-y/tables/1" ], "underlying_measurement_id": "HANLEY2023:UNC8153:SPR", "publication_year": 2023, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0010", "preparation_id": "PREP:UNC8153", "compound_name": "UNC8153", "chemical_id": "INCHIKEY:MDIKJIFCQAJLPD-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "In-cell western degradation", "endpoint": "DC50", "value": 0.35, "value_operator": "=", "units": "µM", "source_reported_value": "0.35", "source_reported_units": "µM", "source_reported_uncertainty": "0.13", "uncertainty": 0.13, "value_uM": 0.35, "uncertainty_uM": 0.13, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "cellular_full_protein", "evidence_class": "cellular_protein_degradation", "source_id": "P5:S:HANLEY2023", "reference_id": "PMID:36976643", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10116495/", "evidence_location": "Results; Figure 3A; reused-data row Nie 2024 Table 1", "source_verification_scope": "NCBI BioC primary full text and captions; exact UNC8153 values additionally checked in reused original-data row of Nie 2024 Table 1", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "cell_line": "U2OS", "duration_hours": 24, "readout": "total NSD2 including major long/short isoforms" }, "role": "reported_degrader", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Original numerical values and uncertainties are corroborated by the explicitly reused row of Nie 2024 Table 1. Original Figure 3 has multiple statistic/replicate annotations; its numeric panel was not independently opened, so the relevant annotation is left uncurated. No independent 2024 replicate is counted.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "additional_source_urls": [ "https://www.nature.com/articles/s41589-024-01660-y/tables/1" ], "underlying_measurement_id": "HANLEY2023:UNC8153:ICW:DC50", "publication_year": 2023, "is_negative": false, "compound_id": "INCHIKEY:MDIKJIFCQAJLPD-UHFFFAOYSA-N", "method": "In-cell western degradation", "normalized_exact_uM": 0.35, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "protein_level", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "21b6b2ff4b1f4753a13fb67dd66945de9c7cbcb5477902063ea083e9b10c9404", "source_original": { "assay_record_id": "PWWP5:ASSAY:0010", "preparation_id": "PREP:UNC8153", "compound_name": "UNC8153", "chemical_id": "INCHIKEY:MDIKJIFCQAJLPD-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "In-cell western degradation", "endpoint": "DC50", "value": 0.35, "value_operator": "=", "units": "µM", "source_reported_value": "0.35", "source_reported_units": "µM", "source_reported_uncertainty": "0.13", "uncertainty": 0.13, "value_uM": 0.35, "uncertainty_uM": 0.13, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "cellular_full_protein", "evidence_class": "cellular_protein_degradation", "source_id": "P5:S:HANLEY2023", "reference_id": "PMID:36976643", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10116495/", "evidence_location": "Results; Figure 3A; reused-data row Nie 2024 Table 1", "source_verification_scope": "NCBI BioC primary full text and captions; exact UNC8153 values additionally checked in reused original-data row of Nie 2024 Table 1", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "cell_line": "U2OS", "duration_hours": 24, "readout": "total NSD2 including major long/short isoforms" }, "role": "reported_degrader", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Original numerical values and uncertainties are corroborated by the explicitly reused row of Nie 2024 Table 1. Original Figure 3 has multiple statistic/replicate annotations; its numeric panel was not independently opened, so the relevant annotation is left uncurated. No independent 2024 replicate is counted.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "additional_source_urls": [ "https://www.nature.com/articles/s41589-024-01660-y/tables/1" ], "underlying_measurement_id": "HANLEY2023:UNC8153:ICW:DC50", "publication_year": 2023, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0011", "preparation_id": "PREP:UNC8153", "compound_name": "UNC8153", "chemical_id": "INCHIKEY:MDIKJIFCQAJLPD-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "In-cell western degradation", "endpoint": "Dmax", "value": 79, "value_operator": "=", "units": "percent", "source_reported_value": "79", "source_reported_units": "percent", "source_reported_uncertainty": "1", "uncertainty": 1, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "cellular_full_protein", "evidence_class": "cellular_protein_degradation", "source_id": "P5:S:HANLEY2023", "reference_id": "PMID:36976643", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10116495/", "evidence_location": "Figure 3A; reused-data row Nie 2024 Table 1", "source_verification_scope": "NCBI BioC primary full text and captions; exact UNC8153 values additionally checked in reused original-data row of Nie 2024 Table 1", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "cell_line": "U2OS", "duration_hours": 24, "readout": "total NSD2 including major long/short isoforms" }, "role": "reported_degrader", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Original numerical values and uncertainties are corroborated by the explicitly reused row of Nie 2024 Table 1. Original Figure 3 has multiple statistic/replicate annotations; its numeric panel was not independently opened, so the relevant annotation is left uncurated. 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Original Figure 3 has multiple statistic/replicate annotations; its numeric panel was not independently opened, so the relevant annotation is left uncurated. 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PWWP1-directed design is supported by the source, but no direct affinity is inferred and this result is not assigned to a PWWP domain.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "related_domain_id": "UP:O96028:PWWP1", "publication_year": 2024, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0026", "preparation_id": "PREP:LLC0424", "compound_name": "LLC0424", "chemical_id": "INCHIKEY:OHRABUZLZFHHEJ-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "Immunoblot degradation", "endpoint": "Dmax", "value": 96, "value_operator": "=", "units": "percent", "source_reported_value": "96", "source_reported_units": "percent", "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "cellular_full_protein", "evidence_class": "cellular_protein_degradation", "source_id": "P5:S:LIU2024", "reference_id": "PMID:38687638", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC11094793/", "evidence_location": "Abstract and Results", "source_verification_scope": "NCBI BioC full text; abstract, Results, chemical synthesis names and figure captions inspected", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "cell_line": "RPMI-8402", "readout": "NSD2 protein" }, "role": "reported_degrader", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Cellular whole-protein measurement. No PWWP-domain affinity inferred; replicate/uncertainty/duration not populated without assay-specific verification.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "related_domain_id": "UP:O96028:PWWP1", "publication_year": 2024, "is_negative": false, "compound_id": "INCHIKEY:OHRABUZLZFHHEJ-UHFFFAOYSA-N", "method": "Immunoblot degradation", "normalized_exact_uM": null, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "protein_level", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "957f196e31ed8ef11b42859ddd36da15402952187b7ad34679776f8f3335e69e", "source_original": { "assay_record_id": "PWWP5:ASSAY:0026", "preparation_id": "PREP:LLC0424", "compound_name": "LLC0424", "chemical_id": "INCHIKEY:OHRABUZLZFHHEJ-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "Immunoblot degradation", "endpoint": "Dmax", "value": 96, "value_operator": "=", "units": "percent", "source_reported_value": "96", "source_reported_units": "percent", "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "cellular_full_protein", "evidence_class": "cellular_protein_degradation", "source_id": "P5:S:LIU2024", "reference_id": "PMID:38687638", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC11094793/", "evidence_location": "Abstract and Results", "source_verification_scope": "NCBI BioC full text; abstract, Results, chemical synthesis names and figure captions inspected", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "cell_line": "RPMI-8402", "readout": "NSD2 protein" }, "role": "reported_degrader", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Cellular whole-protein measurement. No PWWP-domain affinity inferred; replicate/uncertainty/duration not populated without assay-specific verification.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "related_domain_id": "UP:O96028:PWWP1", "publication_year": 2024, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0027", "preparation_id": "PREP:VARENICLINE", "compound_name": "varenicline", "chemical_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N", "protein_id": "UP:Q7Z4V5", "gene": "HDGFL2", "domain": "PWWP1", "domain_id": "UP:Q7Z4V5:PWWP1", "assay_type": "NMR chemical-shift perturbation Kd", "endpoint": "Kd", "value": 0.78, "value_operator": "=", "units": "mM", "source_reported_value": "0.78", "source_reported_units": "mM", "source_reported_uncertainty": "0.05", "uncertainty": 0.05, "value_uM": 780.0, "uncertainty_uM": 50.0, "assay_construct_start": 1, "assay_construct_end": 93, "assay_organism": "Homo sapiens", "assay_context": "purified_mutant_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results; Figure 2E", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "target_variant": "Y18S", "protein_concentration_mM": 0.1, "buffer": "HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations", "pH": 7.4, "ligand_protein_molar_ratio_range": [ 0, 6 ], "binding_model": "1:1 global fit of perturbed residues" }, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": "fitting error", "remaining_uncertainty": "Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1–93) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "target_variant": "Y18S", "pH": 7.4, "unit_conversion": "mM × 1000 = µM", "publication_year": 2024, "is_negative": false, "compound_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N", "method": "NMR chemical-shift perturbation", "normalized_exact_uM": 780.0, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "ffcc722dc4af4f80ffe47c5d374303804d84ce0ece347772ae8ec971c8c8d9c4", "source_original": { "assay_record_id": "PWWP5:ASSAY:0027", "preparation_id": "PREP:VARENICLINE", "compound_name": "varenicline", "chemical_id": "INCHIKEY:JQSHBVHOMNKWFT-DTORHVGOSA-N", "protein_id": "UP:Q7Z4V5", "gene": "HDGFL2", "domain": "PWWP1", "domain_id": "UP:Q7Z4V5:PWWP1", "assay_type": "NMR chemical-shift perturbation Kd", "endpoint": "Kd", "value": 0.78, "value_operator": "=", "units": "mM", "source_reported_value": "0.78", "source_reported_units": "mM", "source_reported_uncertainty": "0.05", "uncertainty": 0.05, "value_uM": 780.0, "uncertainty_uM": 50.0, "assay_construct_start": 1, "assay_construct_end": 93, "assay_organism": "Homo sapiens", "assay_context": "purified_mutant_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results; Figure 2E", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "target_variant": "Y18S", "protein_concentration_mM": 0.1, "buffer": "HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations", "pH": 7.4, "ligand_protein_molar_ratio_range": [ 0, 6 ], "binding_model": "1:1 global fit of perturbed residues" }, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": "fitting error", "remaining_uncertainty": "Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1–93) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "target_variant": "Y18S", "pH": 7.4, "unit_conversion": "mM × 1000 = µM", "publication_year": 2024, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0028", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:Q7Z4V5", "gene": "HDGFL2", "domain": "PWWP1", "domain_id": "UP:Q7Z4V5:PWWP1", "assay_type": "NMR chemical-shift perturbation Kd", "endpoint": "Kd", "value": 0.29, "value_operator": "=", "units": "mM", "source_reported_value": "0.29", "source_reported_units": "mM", "source_reported_uncertainty": "0.02", "uncertainty": 0.02, "value_uM": 290.0, "uncertainty_uM": 20.0, "assay_construct_start": 1, "assay_construct_end": 93, "assay_organism": "Homo sapiens", "assay_context": "purified_mutant_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results; Figure 3D", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "target_variant": "Y18S", "protein_concentration_mM": 0.1, "buffer": "HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations", "pH": 7.4, "ligand_protein_molar_ratio_range": [ 0, 6 ], "binding_model": "1:1 global fit of perturbed residues" }, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": "fitting error", "remaining_uncertainty": "Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1–93) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "target_variant": "Y18S", "pH": 7.4, "unit_conversion": "mM × 1000 = µM", "publication_year": 2024, "is_negative": false, "compound_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "method": "NMR chemical-shift perturbation", "normalized_exact_uM": 290.0, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "9d30a9d0eb5e0c4aeafe0b022d48c9264242ab9e5b5210df4a0778575e81cdcd", "source_original": { "assay_record_id": "PWWP5:ASSAY:0028", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:Q7Z4V5", "gene": "HDGFL2", "domain": "PWWP1", "domain_id": "UP:Q7Z4V5:PWWP1", "assay_type": "NMR chemical-shift perturbation Kd", "endpoint": "Kd", "value": 0.29, "value_operator": "=", "units": "mM", "source_reported_value": "0.29", "source_reported_units": "mM", "source_reported_uncertainty": "0.02", "uncertainty": 0.02, "value_uM": 290.0, "uncertainty_uM": 20.0, "assay_construct_start": 1, "assay_construct_end": 93, "assay_organism": "Homo sapiens", "assay_context": "purified_mutant_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results; Figure 3D", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "target_variant": "Y18S", "protein_concentration_mM": 0.1, "buffer": "HEPES-buffered saline; CSP subsection does not separately give HEPES/NaCl concentrations", "pH": 7.4, "ligand_protein_molar_ratio_range": [ 0, 6 ], "binding_model": "1:1 global fit of perturbed residues" }, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": "fitting error", "remaining_uncertainty": "Y18S mutant measurement; must not be pooled with wild-type affinity. Construct is the source HDGFRP2 PWWP expression fragment (1–93) carrying the stated mutation. Replicate number and titration-specific temperature are not independently specified.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "target_variant": "Y18S", "pH": 7.4, "unit_conversion": "mM × 1000 = µM", "publication_year": 2024, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0029", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:Q49A26", "gene": "GLYR1", "domain": "PWWP1", "domain_id": "UP:Q49A26:PWWP1", "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Protein has the named PWWP domain; this qualitative observation is not an unbounded inactivity claim.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024, "compound_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "method": "Binding selectivity; assay method not verified in Figure S2", "normalized_exact_uM": null, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "1bb84a49b8cfa231e7556fd293906f4c077290f112c8295d63faa44bcc59ca3e", "source_original": { "assay_record_id": "PWWP5:ASSAY:0029", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:Q49A26", "gene": "GLYR1", "domain": "PWWP1", "domain_id": "UP:Q49A26:PWWP1", "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Protein has the named PWWP domain; this qualitative observation is not an unbounded inactivity claim.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024 } }, { "assay_record_id": "PWWP5:ASSAY:0030", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:P55201", "gene": "BRPF1", "domain": "PWWP1", "domain_id": "UP:P55201:PWWP1", "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Protein has the named PWWP domain; this qualitative observation is not an unbounded inactivity claim.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024, "compound_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "method": "Binding selectivity; assay method not verified in Figure S2", "normalized_exact_uM": null, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "8b0073aae5fc1c92500107f909e335ed9da0b5cd65e6267735d56dfaa9bcf493", "source_original": { "assay_record_id": "PWWP5:ASSAY:0030", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:P55201", "gene": "BRPF1", "domain": "PWWP1", "domain_id": "UP:P55201:PWWP1", "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Protein has the named PWWP domain; this qualitative observation is not an unbounded inactivity claim.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024 } }, { "assay_record_id": "PWWP5:ASSAY:0031", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:Q9UBC3", "gene": "DNMT3B", "domain": "PWWP1", "domain_id": "UP:Q9UBC3:PWWP1", "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Protein has the named PWWP domain; this qualitative observation is not an unbounded inactivity claim.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024, "compound_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "method": "Binding selectivity; assay method not verified in Figure S2", "normalized_exact_uM": null, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "acc240f8b47f7ec0bf4cba699326f80d34b983774139f69e6474e0dbda1a9fa9", "source_original": { "assay_record_id": "PWWP5:ASSAY:0031", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:Q9UBC3", "gene": "DNMT3B", "domain": "PWWP1", "domain_id": "UP:Q9UBC3:PWWP1", "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Protein has the named PWWP domain; this qualitative observation is not an unbounded inactivity claim.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024 } }, { "assay_record_id": "PWWP5:ASSAY:0032", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_PWWP_domain_unspecified_instance", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Source says NSD2 PWWP but does not specify PWWP1 versus PWWP2 in the inspected passage; domain_id remains null.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024, "compound_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "method": "Binding selectivity; assay method not verified in Figure S2", "normalized_exact_uM": null, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_unresolved", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "547aaaaad799d3248757429cbab8a53de50effe040eaddcef5fb1e1884e970cd", "source_original": { "assay_record_id": "PWWP5:ASSAY:0032", "preparation_id": "PREP:BPP", "compound_name": "BPP", "chemical_id": "INCHIKEY:LKKNQJJSEMQTHQ-UHFFFAOYSA-N", "protein_id": "UP:O96028", "gene": "NSD2", "domain": null, "domain_id": null, "assay_type": "Binding selectivity; assay method not verified in Figure S2", "endpoint": "qualitative", "value": null, "value_operator": null, "units": null, "source_reported_value": null, "source_reported_units": null, "source_reported_uncertainty": null, "uncertainty": null, "value_uM": null, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_PWWP_domain_unspecified_instance", "evidence_class": "qualitative_binding", "source_id": "P5:S:WEI2024", "reference_id": "PMID:39031937", "evidence_url": "https://febs.onlinelibrary.wiley.com/doi/full/10.1002/1873-3468.14981", "evidence_location": "Results: selectivity paragraph referring to Figure S2", "source_verification_scope": "Official publisher full HTML independently inspected: Methods, Results and Figures 1–4 captions; original Supplementary Figure S2 was not retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "qualitative_or_not_reported", "conditions": {}, "role": "experimentally_studied_ligand", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No concentration limit, numeric Kd, assay method or construct boundaries assigned without original Supplementary Figure S2. Source says NSD2 PWWP but does not specify PWWP1 versus PWWP2 in the inspected passage; domain_id remains null.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": true, "qualitative_result": "Source reports non-detectable affinity in the tested selectivity comparison.", "negative_evidence_scope": "Non-detectable binding in the source experimental comparison; assay limits not recovered.", "publication_year": 2024 } }, { "assay_record_id": "PWWP5:ASSAY:0033", "preparation_id": "PREP:DEFREITAS2021_1", "compound_name": "compound 1 (de Freitas 2021)", "chemical_id": null, "protein_id": "UP:O96028", "gene": "NSD2", "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "assay_type": "SPR Kd", "endpoint": "Kd", "value": 41, "value_operator": "=", "units": "µM", "source_reported_value": "41", "source_reported_units": "µM", "source_reported_uncertainty": "8", "uncertainty": 8, "value_uM": 41, "uncertainty_uM": 8, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:DEFREITAS2021", "reference_id": "PMID:33522809", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8130708/", "evidence_location": "Results; Figure S1a", "source_verification_scope": "NCBI BioC primary full text; Results, SPR Methods and figure captions; supplementary numerical figure images not independently retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": {}, "role": "fragment_hit", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Source text directly reports preparation and Kd ± uncertainty; supplementary figure and compound-1-specific buffer/construct/statistic not independently recovered. The SPR Methods paragraph explicitly names 3f, so its conditions are not copied to compound 1.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "publication_year": 2021, "is_negative": false, "compound_id": "PREP:DEFREITAS2021_1", "method": "SPR", "normalized_exact_uM": 41, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "b8fc2790a7cda345aeb080652dbba0419f4d3384a18fb1987e2f558312405821", "source_original": { "assay_record_id": "PWWP5:ASSAY:0033", "preparation_id": "PREP:DEFREITAS2021_1", "compound_name": "compound 1 (de Freitas 2021)", "chemical_id": null, "protein_id": "UP:O96028", "gene": "NSD2", "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "assay_type": "SPR Kd", "endpoint": "Kd", "value": 41, "value_operator": "=", "units": "µM", "source_reported_value": "41", "source_reported_units": "µM", "source_reported_uncertainty": "8", "uncertainty": 8, "value_uM": 41, "uncertainty_uM": 8, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:DEFREITAS2021", "reference_id": "PMID:33522809", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8130708/", "evidence_location": "Results; Figure S1a", "source_verification_scope": "NCBI BioC primary full text; Results, SPR Methods and figure captions; supplementary numerical figure images not independently retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": {}, "role": "fragment_hit", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "Source text directly reports preparation and Kd ± uncertainty; supplementary figure and compound-1-specific buffer/construct/statistic not independently recovered. The SPR Methods paragraph explicitly names 3f, so its conditions are not copied to compound 1.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "publication_year": 2021, "is_negative": false } }, { "assay_record_id": "PWWP5:ASSAY:0034", "preparation_id": "PREP:DEFREITAS2021_1", "compound_name": "compound 1 (de Freitas 2021)", "chemical_id": null, "protein_id": "UP:O96028", "gene": "NSD2", "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "assay_type": "Reverse ITC Kd", "endpoint": "Kd", "value": 8.9, "value_operator": "=", "units": "µM", "source_reported_value": "8.9", "source_reported_units": "µM", "source_reported_uncertainty": null, "uncertainty": null, "value_uM": 8.9, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:DEFREITAS2021", "reference_id": "PMID:33522809", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8130708/", "evidence_location": "Results; Figure S1b", "source_verification_scope": "NCBI BioC primary full text; Results, SPR Methods and figure captions; supplementary numerical figure images not independently retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "titration_direction": "Protein into compound", "protein_syringe_concentration_mM": 1, "compound_cell_concentration_uM": 40, "reverse_titration_reason": "Limited compound solubility" }, "role": "fragment_hit", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No uncertainty, replicate count or exact stereochemical assignment inferred from the primary Results value. A distinct reverse-ITC experiment is retained separately from SPR.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "publication_year": 2021, "is_negative": false, "compound_id": "PREP:DEFREITAS2021_1", "method": "Reverse ITC", "normalized_exact_uM": 8.9, "organism": "Homo sapiens", "source_database": "Primary literature (Phase 5)", "target_scope": "domain_specific", "is_measured": true, "curation_version": "phase5-1.0.0", "source_measurement_key": "b43248500c966457ac975a43df614edac3d718ef2ef1a40cf66872401b559d26", "source_original": { "assay_record_id": "PWWP5:ASSAY:0034", "preparation_id": "PREP:DEFREITAS2021_1", "compound_name": "compound 1 (de Freitas 2021)", "chemical_id": null, "protein_id": "UP:O96028", "gene": "NSD2", "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "assay_type": "Reverse ITC Kd", "endpoint": "Kd", "value": 8.9, "value_operator": "=", "units": "µM", "source_reported_value": "8.9", "source_reported_units": "µM", "source_reported_uncertainty": null, "uncertainty": null, "value_uM": 8.9, "uncertainty_uM": null, "assay_construct_start": null, "assay_construct_end": null, "assay_organism": "Homo sapiens", "assay_context": "purified_domain", "evidence_class": "direct_binding_affinity", "source_id": "P5:S:DEFREITAS2021", "reference_id": "PMID:33522809", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8130708/", "evidence_location": "Results; Figure S1b", "source_verification_scope": "NCBI BioC primary full text; Results, SPR Methods and figure captions; supplementary numerical figure images not independently retrieved", "verification_level": "primary_source_verified", "numeric_transcription_status": "source_preserved", "conditions": { "titration_direction": "Protein into compound", "protein_syringe_concentration_mM": 1, "compound_cell_concentration_uM": 40, "reverse_titration_reason": "Limited compound solubility" }, "role": "fragment_hit", "replicates": null, "uncertainty_type": null, "remaining_uncertainty": "No uncertainty, replicate count or exact stereochemical assignment inferred from the primary Results value. A distinct reverse-ITC experiment is retained separately from SPR.", "pdb_id": null, "ccd_id": null, "numeric_value_inferred_from_structure": false, "assay_value_transferred_to_modeled_stereoisomers": false, "retrieval_date": "2026-10-26", "version": "phase5.chemical_curation.1.1.0", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "publication_year": 2021, "is_negative": false } } ]