Resolved chemical identity

compound 7 (Collie 2025)

Studied + deposited research ligandNegative / censored observations

Complete deposited identity retained; no connectivity-only or name-only merge.

4 assay / association records1 preparations1 research-ligand PDB entries

Clinical / development status: Not independently curated. A chemical probe classification does not imply medicinal approval.

Identity is separate from preparation

Chemical identity

Stable identity: INCHIKEY:HHACEXLLNHJLFT-INIZCTEOSA-N
Full InChIKey: HHACEXLLNHJLFT-INIZCTEOSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1IEF
External identifiers: See deposited identity and source links

Reference formula: C19H27N7O
Calculated molecular weight: 369.473
Calculated descriptors: cLogP 1.8436 · TPSA 100.27 Å² · HBD 2 · HBA 6RDKit 2025.09.3; calculations for this source identity, not experimental measurements.
Depiction validation: verified smiles full inchikey match

SMILES, InChI & complete identity record

Isomeric SMILES: CCN(Cc1ccncc1)c2cc(nc(n2)N3CCC[C@H]3CNC(=O)N)C
InChI: Not curated

{
  "aliases": [
    "1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea"
  ],
  "ccd_ids": [
    "A1IEF"
  ],
  "ccd_names": "[\"1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:HHACEXLLNHJLFT-INIZCTEOSA-N",
  "connectivity_block": "HHACEXLLNHJLFT",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1IEF\": 0}",
  "formulae": "[\"C19 H27 N7 O\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "HHACEXLLNHJLFT-INIZCTEOSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "CCN(Cc1ccncc1)c2cc(nc(n2)N3CCC[C@H]3CNC(=O)N)C",
  "primary_name": "1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1IEF\": \"CCN(Cc1ccncc1)c2cc(nc(n2)N3CCC[C@H]3CNC(=O)N)C\"}",
  "source_metadata_sha256": "{\"A1IEF\": \"4a823beea94f9176b22d2c2cf26400c5afa4f9e6ae4c31a6a18a969d957e008f\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1IEF"
  ]
}

Source aliases (2)

1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea
compound 7 (Collie 2025)

Measured target and original context

Bioactivity & experimental observations

Download assay CSV

Each row is one source-specific observation. Repeated measurements of this compound are not independent compounds. Direct binding, functional displacement and cellular outcomes retain their distinct endpoints.

Preparation	Tested target & construct	Method / endpoint	Original observation	Conditions & uncertainty	Source & verification
compound 7 (Collie 2025)PREP:COLLIE2025_7	NSD2 PWWP1 208–368Homo sapiens	KdSPR Kddirect binding affinity	= 0.15 ± 0.02 µM0.15 µM · exact unit conversion	Experimental context Replicates at least 3 independent replicates (Table 1 general SPR definition) Uncertainty definition SD Temperature 25 °C 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 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": "SD"} Qualification 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.	PMID:40959233 · 2025Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected Original observation record { "DMSO_percent": 0.3, "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:0017", "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:0017\", \"assay_type\": \"SPR Kd\", \"ccd_id\": \"A1IEF\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"compound 7 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 208\u2013368\", \"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\": \"9FOE\", \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.02, \"units\": \"\u00b5M\", \"value\": 0.15, \"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": "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\u2013368\", \"purified_tags\": \"N-terminal Avi; C-terminal 6His; biotinylated\", \"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": "9FOE", "preparation_id": "PREP:COLLIE2025_7", "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": "0.02", "source_reported_units": "\u00b5M", "source_reported_value": "0.15", "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": 0.02, "uncertainty_type": "SD", "uncertainty_uM": 0.02, "unit_conversion": null, "units": "\u00b5M", "value": 0.15, "value_operator": "=", "value_uM": 0.15, "verification_level": "primary_full_text_sections_verified" }
compound 7 (Collie 2025)PREP:COLLIE2025_7	NSD2 PWWP1 211–350Homo sapiens	KdSPR Kddirect binding affinity	= 0.76 ± 0.01 µM0.76 µM · exact unit conversion	Experimental context Replicates at least 3 independent replicates (Table 1 general SPR definition) Uncertainty definition SD Temperature 25 °C 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 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"} Qualification 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.	PMID:40959233 · 2025Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected Original observation record { "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:0024", "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:0024\", \"assay_type\": \"SPR Kd\", \"ccd_id\": \"A1IEF\", \"ccd_mapping_source\": \"Provenance/Literature/ligand_ccd_associations.json\", \"compound_name\": \"compound 7 (Collie 2025)\", \"conditions\": {\"protein_construct\": \"NSD2 211\u2013350\", \"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\": \"9FOE\", \"reference_id\": \"PMID:40959233\", \"role\": \"experimentally_studied_ligand\", \"uncertainty\": 0.01, \"units\": \"\u00b5M\", \"value\": 0.76, \"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": "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 211\u2013350\", \"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": "9FOE", "preparation_id": "PREP:COLLIE2025_7", "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": "0.01", "source_reported_units": "\u00b5M", "source_reported_value": "0.76", "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": 0.01, "uncertainty_type": "SD", "uncertainty_uM": 0.01, "unit_conversion": null, "units": "\u00b5M", "value": 0.76, "value_operator": "=", "value_uM": 0.76, "verification_level": "primary_full_text_sections_verified" }
compound 7 (Collie 2025)PREP:COLLIE2025_7	NSD2 PWWP1 208–368Homo sapiens	IC50HTRF displacement IC50biochemical interaction inhibition	= 0.21 ± 0.01 µM0.21 µM · exact unit conversion	Experimental context Replicates at least 3 Uncertainty definition SEM Temperature — Buffer Not curated 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"} Qualification 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.	PMID:40959233 · 2025Phase 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. Original observation record { "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\u2013368\", \"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\": \"\u00b5M\", \"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\u2013368\", \"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": "\u00b5M", "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": "\u00b5M", "value": 0.21, "value_operator": "=", "value_uM": 0.21, "verification_level": "primary_full_text_sections_verified" }
compound 7 (Collie 2025)PREP:COLLIE2025_7Negative / censored	NSD3 PWWP1 263–398Homo sapiens	KdSPR Kd counter-screencensored binding limit	> 30 µM	Experimental context Replicates at least 3 independent replicates (Table 1 general SPR definition) Uncertainty definition Not curated; do not assume SD or SEM Temperature 25 °C 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 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"} Qualification 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.	PMID:40959233 · 2025Phase 3 primary Table 1 and actual supporting PDF pages 7, 9 and 14; the inherited HTRF method remains explicitly not inspected Original observation record { "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:0004", "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": "A1IEF", "ccd_mapping_source": null, "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\": \"NSD3 263\u2013398\", \"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\u2013398) column", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/", "gene": "NSD3", "interpretation": "Single counter-target experiment; not evidence of proteome-wide selectivity. No-binding rows have no inferred numerical threshold.", "molecular_entity_type": "small_molecule_preparation", "numeric_transcription_status": "matches_primary_table", "numeric_value_inferred_from_structure": null, "pH": 7.5, "pdb_id": null, "preparation_id": "PREP:COLLIE2025_7", "protein_id": "UP:Q9BZ95", "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": "counter_target_assay", "source_component_url": null, "source_id": "S05", "source_reported_uncertainty": null, "source_reported_units": null, "source_reported_value": null, "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": null, "uncertainty_type": null, "uncertainty_uM": null, "unit_conversion": null, "units": "\u00b5M", "value": 30.0, "value_operator": "\u003e", "value_uM": 30.0, "verification_level": null }

Exact deposited instances

Experimental structures

Native-core and broader Pfam proximity are distinguished from contacts elsewhere in a protein. Each action opens the actual deposited ligand instance. Geometric proximity does not supply a measured binding affinity.

Entry / ligand	Native domain & protein chain	Geometric evidence	Minimum distance	Inspect
9FOE · A1IEFPDB:9FOE:LIG:B:A1IEF:401:.	NSD2 PWWP1Protein label chain A · ligand label chain B	native annotation core contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 3.1245 Å Pfam: 3.1245 Å	View deposited instance

Preparations, identities and controls remain separate

Experimental context

compound 7 (Collie 2025)

PREP:COLLIE2025_7

Complete deposited identity retained; no connectivity-only or name-only merge.

assay preparation

Complete preparation record

{
  "chemical_id": "INCHIKEY:HHACEXLLNHJLFT-INIZCTEOSA-N",
  "entity_type": "small_molecule_preparation",
  "exact_ccd_id": "A1IEF",
  "identity_note": "Complete deposited identity retained; no connectivity-only or name-only merge.",
  "identity_status": "exact_single_CCD_identity",
  "modeled_candidate_ccd_ids": "[]",
  "modeled_candidate_chemical_ids": "[]",
  "name": "compound 7 (Collie 2025)",
  "preparation_id": "PREP:COLLIE2025_7",
  "role": "assay_preparation",
  "sequence_if_defined": null
}

Provenance and reproducibility

Sources & downloads

https://pmc.ncbi.nlm.nih.gov/articles/PMC12434523/https://www.rcsb.org/ligand/A1IEF

Download complete evidence JSON Curation methods & source receipts

Snapshot 2026-10-26 · phase5-1.0.0 · original measurements, operators, constructs and uncertainty are retained in the exports.