{
  "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": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
    "protein": "",
    "domain": "",
    "bound": "",
    "pdb": "",
    "identity": "",
    "role": "",
    "method": "",
    "endpoint": "",
    "relation": "",
    "potency_min": "",
    "potency_max": "",
    "source": "",
    "year": "",
    "organism": "",
    "construct": "",
    "status": "",
    "missing": "",
    "scope": "all_components",
    "view": "gallery",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "6G24"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 2,
        "calculated_HBD": 1,
        "calculated_TPSA": 37.3,
        "calculated_formula": "C13H10O2S",
        "calculated_logP": 3.6167,
        "calculated_molecular_weight": 230.288,
        "computed_inchikey": "ISSJZCAENPGUEW-BQYQJAHWSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "2ea4c42c778a41e7a970-dark.svg",
          "light": "2ea4c42c778a41e7a970-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q9BZ95:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "NSD3"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid"
        ],
        "ccd_ids": [
          "EH2"
        ],
        "ccd_names": "[\"2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
        "connectivity_block": "ISSJZCAENPGUEW",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"EH2\": 0}",
        "formulae": "[\"C13 H10 O2 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "ISSJZCAENPGUEW-BQYQJAHWSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "c1ccc(c(c1)/C=C/c2cccs2)C(=O)O",
        "primary_name": "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"EH2\": \"c1ccc(c(c1)/C=C/c2cccs2)C(=O)O\"}",
        "source_metadata_sha256": "{\"EH2\": \"38bdef0696d45f9d2a854f5ff0a7695f73d9d880511426153f7667a60143aeba\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/EH2"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q9BZ95"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "2-[(~{e})-2-thiophen-2-ylethenyl]benzoic acid inchikey:issjzcaenpguew-bqyqjahwsa-n 2-[(~{e})-2-thiophen-2-ylethenyl]benzoic acid nsd3 up:q9bz95:pwwp1 6g24 {\"aliases\":[\"2-[(~{e})-2-thiophen-2-ylethenyl]benzoic acid\"],\"ccd_ids\":[\"eh2\"],\"ccd_names\":\"[\\\"2-[(~{e})-2-thiophen-2-ylethenyl]benzoic acid\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:issjzcaenpguew-bqyqjahwsa-n\",\"connectivity_block\":\"issjzcaenpguew\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"eh2\\\": 0}\",\"formulae\":\"[\\\"c13 h10 o2 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"issjzcaenpguew-bqyqjahwsa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c1ccc(c(c1)/c=c/c2cccs2)c(=o)o\",\"primary_name\":\"2-[(~{e})-2-thiophen-2-ylethenyl]benzoic acid\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"eh2\\\": \\\"c1ccc(c(c1)/c=c/c2cccs2)c(=o)o\\\"}\",\"source_metadata_sha256\":\"{\\\"eh2\\\": \\\"38bdef0696d45f9d2a854f5ff0a7695f73d9d880511426153f7667a60143aeba\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/eh2\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/EH2"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"311\", \"component\": \"GLN\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.194, \"uniprot_position\": 311}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4744, \"uniprot_position\": 312}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6039, \"uniprot_position\": 313}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4863, \"uniprot_position\": 314}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"315\", \"component\": \"ASN\", \"entity_position\": 53, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4759, \"uniprot_position\": 315}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"367\", \"component\": \"GLN\", \"entity_position\": 105, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3228, \"uniprot_position\": 367}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"370\", \"component\": \"ILE\", \"entity_position\": 108, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6863, \"uniprot_position\": 370}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"371\", \"component\": \"GLY\", \"entity_position\": 109, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5838, \"uniprot_position\": 371}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"374\", \"component\": \"HIS\", \"entity_position\": 112, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3293, \"uniprot_position\": 374}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "EH2",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"311\", \"component\": \"GLN\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.194, \"uniprot_position\": 311}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4744, \"uniprot_position\": 312}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6039, \"uniprot_position\": 313}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4863, \"uniprot_position\": 314}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"315\", \"component\": \"ASN\", \"entity_position\": 53, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4759, \"uniprot_position\": 315}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"367\", \"component\": \"GLN\", \"entity_position\": 105, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3228, \"uniprot_position\": 367}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"370\", \"component\": \"ILE\", \"entity_position\": 108, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6863, \"uniprot_position\": 370}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"371\", \"component\": \"GLY\", \"entity_position\": 109, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.5838, \"uniprot_position\": 371}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"374\", \"component\": \"HIS\", \"entity_position\": 112, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3293, \"uniprot_position\": 374}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"389\", \"component\": \"GLN\", \"entity_position\": 127, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.537, \"uniprot_position\": 389}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"390\", \"component\": \"TYR\", \"entity_position\": 128, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3441, \"uniprot_position\": 390}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"392\", \"component\": \"PHE\", \"entity_position\": 130, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7811, \"uniprot_position\": 392}]",
          "chain_id": "PDB:6G24:CHAIN:A:UP:Q9BZ95",
          "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"311\", \"component\": \"GLN\", \"entity_position\": 49, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.194, \"uniprot_position\": 311}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"312\", \"component\": \"PHE\", \"entity_position\": 50, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4744, \"uniprot_position\": 312}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"313\", \"component\": \"PHE\", \"entity_position\": 51, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6039, \"uniprot_position\": 313}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"314\", \"component\": \"SER\", \"entity_position\": 52, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4863, \"uniprot_position\": 314}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"315\", \"component\": \"ASN\", \"entity_position\": 53, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4759, \"uniprot_position\": 315}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD3",
          "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\"]",
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            "ccd_id": "EH2",
            "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Histone-lysine N-methyltransferase NSD3\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 136, \"uniprot_ids\": [\"Q9BZ95\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 16,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "B",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:6G24:LIG:B:EH2:401:.",
            "nearest_polypeptide_distance_angstrom": 3.3228,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
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            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD3__HUMAN__Q9BZ95/Co-Crystals/6G24/original.cif",
            "source_coordinate_sha256": "62eba139ed2e869ab368ee8e6432d8bae192e1c8ba651b01c3cde95d75cd5d7a",
            "unique_heavy_atom_names": 16
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          "ligand_label_asym_id": "B",
          "minimum_Pfam_distance_angstrom": 3.3228,
          "minimum_chain_distance_angstrom": 3.3228,
          "minimum_core_distance_angstrom": 3.4759,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "6G24",
          "protein_id": "UP:Q9BZ95",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally studied ligand",
          "role_category": "functional",
          "site_id": "PDB:6G24:LIG:B:EH2:401:.:SITE:UP:Q9BZ95:PWWP1:A",
          "source_coordinate_sha256": "62eba139ed2e869ab368ee8e6432d8bae192e1c8ba651b01c3cde95d75cd5d7a"
        }
      ],
      "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": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "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": 1,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
        "compound_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
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        "structural_research_ligand": true,
        "structural_research_site_count": 1,
        "studied_compound": false,
        "total_observation_count": 0,
        "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:6G24:LIG:B:EH2:401:.:SITE:UP:Q9BZ95:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/EH2",
          "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
          "compound_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "62eba139ed2e869ab368ee8e6432d8bae192e1c8ba651b01c3cde95d75cd5d7a",
          "domain_id": "UP:Q9BZ95:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:6G24:LIG:B:EH2:401:.",
          "observed_other_component": false,
          "pdb_id": "6G24",
          "protein_id": "UP:Q9BZ95",
          "role_code": "reported_studied_structural_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:6G24:LIG:B:EH2:401:.:SITE:UP:Q9BZ95:PWWP1:A",
          "source_role": "experimentally studied ligand",
          "source_url": "https://www.rcsb.org/structure/6G24",
          "structural_research_ligand": true,
          "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
    }
  ]
}