{ "version": { "version": "phase5-1.0.0", "date": "2026-10-26", "frozen_database_sha256": "0c53107a39e222b48611302b21fda5fb4ed50b190b6b39d41423ccc5ca5958f6", "chemical_identities": 148, "profiles": 163, "relevant_profiles": 132, "preparations": 30, "observations": 80, "frozen_observations": 46, "new_observations": 34, "bioactivity_only_profiles": 21, "exact_PWWP_structural_profiles": 130, "verified_depictions": 139, "reconciled_duplicate_rows": 0, "candidate_records": 150, "curated_scope": "Documented targeted snapshot; not an exhaustive inventory of all literature compounds. Coordinate proximity and assay measurements are independent evidence dimensions." }, "filters": { "q": "", "protein": "", "domain": "UP:Q9VAA9:PWWP1", "bound": "", "pdb": "", "identity": "", "role": "", "method": "", "endpoint": "", "relation": "", "potency_min": "", "potency_max": "", "source": "", "year": "", "organism": "", "construct": "", "status": "", "missing": "", "scope": "relevant", "view": "gallery", "sort": "" }, "compounds": [ { "aliases": [ "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL", "Bis-Tris" ], "assay_count": 2, "associated_pdb_ids": [ "3LLR", "3QKJ", "6KCU" ], "bound_structure_count": 3, "category": "Structure-supported identity", "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "classifications": [], "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "curation_version": "phase5-1.0.0", "depiction": { "calculated_HBA": 6, "calculated_HBD": 5, "calculated_TPSA": 104.39, "calculated_formula": "C8H19NO5", "calculated_logP": -3.0113, "calculated_molecular_weight": 209.242, "computed_inchikey": "OWMVSZAMULFTJU-UHFFFAOYSA-N", "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement", "files": { "dark": "3099b5e34bac175388ca-dark.svg", "light": "3099b5e34bac175388ca-light.svg" }, "rdkit_version": "2025.09.3", "status": "verified_smiles_full_inchikey_match" }, "development_status": "Not independently curated", "domain_ids": [ "UP:Q9UBC3:PWWP1", "UP:Q9VAA9:PWWP1", "UP:Q9Y6K1:PWWP1" ], "entity_kind": "chemical_identity", "genes": [ "DNMT3A", "DNMT3B", "Jasper" ], "has_bioactivity_only": false, "has_source_conflict": false, "identity": { "aliases": [ "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" ], "ccd_ids": [ "BTB" ], "ccd_names": "[\"2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL\"]", "ccd_types": "[\"non-polymer\"]", "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "connectivity_block": "OWMVSZAMULFTJU", "curated_source_sha256": null, "curation_version": "frozen-v1.2", "external_identifiers": {}, "formal_charge_by_ccd": "{\"BTB\": 0}", "formulae": "[\"C8 H19 N O5\"]", "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.", "identity_status": "complete_deposited_InChIKey", "inchikey": "OWMVSZAMULFTJU-UHFFFAOYSA-N", "inventory_origin": "v1_CCD_inventory", "isomeric_smiles": "C(CO)N(CCO)C(CO)(CO)CO", "primary_name": "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL", "retrieval_date": "2026-10-24", "smiles_stereo_by_ccd": "{\"BTB\": \"C(CO)N(CCO)C(CO)(CO)CO\"}", "source_metadata_sha256": "{\"BTB\": \"9ecb6143d600fff5c257f040356e052be2e915cf861053ed9c8eeb26080329c2\"}", "source_urls": [ "https://www.rcsb.org/ligand/BTB" ] }, "identity_note": "Complete deposited identity retained; no connectivity-only or name-only merge.", "identity_resolved": true, "is_control": false, "is_probe": false, "measured_observation_count": 0, "name": "Bis-Tris", "negative_count": 0, "observation_ids": [ "PWWP:ASSAY:0033", "PWWP:ASSAY:0034" ], "pdb_structure_count": 3, "preparation_count": 1, "preparation_ids": [ "PREP:BIS-TRIS" ], "protein_ids": [ "UP:Q9UBC3", "UP:Q9VAA9", "UP:Q9Y6K1" ], "relationships": [], "relevant": true, "search_text": "bis-tris inchikey:owmvszamulftju-uhfffaoysa-n 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol bis-tris dnmt3a dnmt3b jasper up:q9ubc3:pwwp1 up:q9vaa9:pwwp1 up:q9y6k1:pwwp1 3llr 3qkj 6kcu {\"aliases\":[\"2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol\"],\"ccd_ids\":[\"btb\"],\"ccd_names\":\"[\\\"2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:owmvszamulftju-uhfffaoysa-n\",\"connectivity_block\":\"owmvszamulftju\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"btb\\\": 0}\",\"formulae\":\"[\\\"c8 h19 n o5\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"owmvszamulftju-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c(co)n(cco)c(co)(co)co\",\"primary_name\":\"2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"btb\\\": \\\"c(co)n(cco)c(co)(co)co\\\"}\",\"source_metadata_sha256\":\"{\\\"btb\\\": \\\"9ecb6143d600fff5c257f040356e052be2e915cf861053ed9c8eeb26080329c2\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/btb\"]} pmid:21720545 2011 https://pmc.ncbi.nlm.nih.gov/articles/pmc3119473/ pmid:21720545 2011 https://pmc.ncbi.nlm.nih.gov/articles/pmc3119473/", "source_urls": [ "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/", "https://www.rcsb.org/ligand/BTB" ], "verification_pending": false, "context_observations": [], "context_structures": [ { 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\"entity_position\": 20, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3867, \"uniprot_position\": 26}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"43\", \"component\": \"PHE\", \"entity_position\": 37, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4553, \"uniprot_position\": 43}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"46\", \"component\": \"THR\", \"entity_position\": 40, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6852, \"uniprot_position\": 46}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"48\", \"component\": \"GLU\", \"entity_position\": 42, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.6311, \"uniprot_position\": 48}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"49\", \"component\": \"THR\", \"entity_position\": 43, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8949, \"uniprot_position\": 49}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"50\", \"component\": \"ALA\", \"entity_position\": 44, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3627, \"uniprot_position\": 50}]", "covalent_connection_ids": "[]", "cutoff_angstrom": 5.0, "domain_id": "UP:Q9VAA9:PWWP1", "exact_pwwp_contact": true, "gene": "Jasper", "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion", "instance": { "alternate_locations": "[]", "auth_asym_ids": "[\"A\"]", "auth_seq_id": "800", "ccd_id": "BTB", "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "component_context": "nonpolymer_component", "contacted_polymer_partners": "[{\"description\": \"LD23804p\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 85, \"uniprot_ids\": [\"Q9VAA9\"]}]", "covalent_connection_ids": "[]", "heavy_atom_row_count": 14, "ideal_CCD_SDF_is_source_pose": 0, "label_asym_id": "B", "label_seq_id": null, "ligand_instance_id": "PDB:6KCU:LIG:B:BTB:800:.", 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\"component\": \"ALA\", \"entity_position\": 44, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3627, \"uniprot_position\": null}]", "pose_kind": "deposited_source_coordinates", "reference_model": "1", "source_coordinate_file": "Structures/Jasper__TAX7227__Q9VAA9/APO/6KCU/original.cif", "source_coordinate_sha256": "5726bdbb11bcd1a0bee30638057f898cfabc80ee54d0f9cafbd6050861f46f8b", "unique_heavy_atom_names": 14 }, "ligand_instance_id": "PDB:6KCU:LIG:B:BTB:800:.", "ligand_label_asym_id": "B", "minimum_Pfam_distance_angstrom": 2.6311, "minimum_chain_distance_angstrom": 2.6311, "minimum_core_distance_angstrom": 2.6311, "multiple_contacting_mapped_chains": 0, "pdb_id": "6KCU", "protein_id": "UP:Q9VAA9", "protein_label_asym_id": "A", "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.", "role": "buffer/additive", "role_category": "incidental", "site_id": "PDB:6KCU:LIG:B:BTB:800:.:SITE:UP:Q9VAA9:PWWP1:A", "source_coordinate_sha256": "5726bdbb11bcd1a0bee30638057f898cfabc80ee54d0f9cafbd6050861f46f8b" } ], "context_assay_count": 0, "context_measured_count": 0, "context_bound_count": 1, "context_pdb_count": 1, "context_negative_count": 0, "context_is_probe": false, "context_bioactivity_only": false, "context_kind": "PWWP-proximal structure", "science": { "studied_compound": false, "measured_count": 0, "structural_research_ligand": false, "research_pdb_count": 0, "other_component": true, "component_site_count": 1, "verification_queue": false, "positive_direct_binder": false, "reported_probe": false, "reported_control": false, "cellular_activity": false, "protein_degradation": false, "bioactivity_only": false, "research_site_count": 0, "unknown_site_count": 0, "annotation_roles": [ "components" ] }, "science_label": "Other PDB component ยท not a studied ligand", "science_profile": { "annotation_roles": [ "components" ], "cellular_activity": false, "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "entity_kind": "chemical_identity", "identity_resolved": true, "measured_observation_count": 0, "name": "Bis-Tris", "other_pdb_component": true, "other_site_count": 11, "positive_direct_binder": false, "primary_view": "components", "protein_degradation": false, "reported_control": false, "reported_probe": false, "rule": "Independent source observations + per-site coordinate role, not universal pharmacology", "source_observation_ids": [ "PWWP:ASSAY:0033", "PWWP:ASSAY:0034" ], "source_site_ids": [ "PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E", "PDB:6KCU:LIG:B:BTB:800:.:SITE:UP:Q9VAA9:PWWP1:A", "PDB:3QKJ:LIG:E:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:A", "PDB:3LLR:LIG:F:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:A", "PDB:3QKJ:LIG:H:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:B", "PDB:3LLR:LIG:G:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:B", "PDB:3QKJ:LIG:K:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:C", "PDB:3LLR:LIG:I:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:C", "PDB:3QKJ:LIG:L:BTB:356:.:SITE:UP:Q9UBC3:PWWP1:D", "PDB:3LLR:LIG:J:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:D", "PDB:3LLR:LIG:K:BTB:154:.:SITE:UP:Q9Y6K1:PWWP1:E" ], "structural_research_ligand": false, "structural_research_site_count": 0, "studied_compound": false, "total_observation_count": 2, "uncertain_site_count": 0, "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.", "verification_queue": false, "verification_status": "source_scoped_mixed" }, "science_site_roles": { "PDB:6KCU:LIG:B:BTB:800:.:SITE:UP:Q9VAA9:PWWP1:A": { "ccd_url": "https://www.rcsb.org/ligand/BTB", "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "compound_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N", "contact_class": "native_annotation_core_contact", "coordinate_sha256": "5726bdbb11bcd1a0bee30638057f898cfabc80ee54d0f9cafbd6050861f46f8b", "domain_id": "UP:Q9VAA9:PWWP1", "exact_pwwp_contact": true, "ligand_instance_id": "PDB:6KCU:LIG:B:BTB:800:.", "observed_other_component": true, "pdb_id": "6KCU", "protein_id": "UP:Q9VAA9", "role_code": "buffer_component", "role_group": "other_component", "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope", "site_id": "PDB:6KCU:LIG:B:BTB:800:.:SITE:UP:Q9VAA9:PWWP1:A", "source_role": "buffer/additive", "source_url": "https://www.rcsb.org/structure/6KCU", "structural_research_ligand": false, "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.", "verification_status": "phase5_derived_deposited_geometry" } }, "science_assay_roles": {}, "example": null, "matched_observations": [], "matched_assay_count": 0 } ] }