{
  "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:DEWAWAOVHSEUOF-UHFFFAOYSA-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": [
        "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "29HG",
        "29HH"
      ],
      "bound_structure_count": 2,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 6,
        "calculated_HBD": 3,
        "calculated_TPSA": 128.28,
        "calculated_formula": "C35H36N4O6",
        "calculated_logP": 4.9402,
        "calculated_molecular_weight": 608.695,
        "computed_inchikey": "DEWAWAOVHSEUOF-UHFFFAOYSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "4797066c0d81deced663-dark.svg",
          "light": "4797066c0d81deced663-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:O96028:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "NSD2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide"
        ],
        "ccd_ids": [
          "A1J20"
        ],
        "ccd_names": "[\"~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
        "connectivity_block": "DEWAWAOVHSEUOF",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1J20\": 0}",
        "formulae": "[\"C35 H36 N4 O6\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "DEWAWAOVHSEUOF-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO",
        "primary_name": "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1J20\": \"c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO\"}",
        "source_metadata_sha256": "{\"A1J20\": \"0b7e8104b0c486be163b88aa711620216c4fca41ddbf47ec089e955a05ce88d5\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1J20"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 2,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:O96028"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "~{n}-cyclopropyl-~{n}-[[4-[[2-(6-oxidanylhexanoyl)-1~{h}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{h}-1,4-benzoxazine-7-carboxamide inchikey:dewawaovhseuof-uhfffaoysa-n ~{n}-cyclopropyl-~{n}-[[4-[[2-(6-oxidanylhexanoyl)-1~{h}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{h}-1,4-benzoxazine-7-carboxamide nsd2 up:o96028:pwwp1 29hg 29hh {\"aliases\":[\"~{n}-cyclopropyl-~{n}-[[4-[[2-(6-oxidanylhexanoyl)-1~{h}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{h}-1,4-benzoxazine-7-carboxamide\"],\"ccd_ids\":[\"a1j20\"],\"ccd_names\":\"[\\\"~{n}-cyclopropyl-~{n}-[[4-[[2-(6-oxidanylhexanoyl)-1~{h}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{h}-1,4-benzoxazine-7-carboxamide\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:dewawaovhseuof-uhfffaoysa-n\",\"connectivity_block\":\"dewawaovhseuof\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1j20\\\": 0}\",\"formulae\":\"[\\\"c35 h36 n4 o6\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"dewawaovhseuof-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"c1cc(ccc1cn(c2cc2)c(=o)c3ccc4c(c3)occ(=o)n4)c(=o)nc5ccc6c(c5)c=cn(c6)c(=o)ccccco\",\"primary_name\":\"~{n}-cyclopropyl-~{n}-[[4-[[2-(6-oxidanylhexanoyl)-1~{h}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{h}-1,4-benzoxazine-7-carboxamide\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1j20\\\": \\\"c1cc(ccc1cn(c2cc2)c(=o)c3ccc4c(c3)occ(=o)n4)c(=o)nc5ccc6c(c5)c=cn(c6)c(=o)ccccco\\\"}\",\"source_metadata_sha256\":\"{\\\"a1j20\\\": \\\"0b7e8104b0c486be163b88aa711620216c4fca41ddbf47ec089e955a05ce88d5\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1j20\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1J20"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 230, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.3007, \"uniprot_position\": 230}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 233, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2215, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"246\", \"component\": \"LEU\", \"entity_position\": 246, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.9066, \"uniprot_position\": 246}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"251\", \"component\": \"LYS\", \"entity_position\": 251, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4203, \"uniprot_position\": 251}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 266, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5308, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 267, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.996, \"uniprot_position\": 267}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 268, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0564, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 269, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7683, \"uniprot_position\": 269}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 270, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1096, \"uniprot_position\": 270}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 272, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7096, \"uniprot_position\": 272}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 273, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0328, \"uniprot_position\": 273}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 274, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3792, \"uniprot_position\": 274}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"275\", \"component\": \"TRP\", \"entity_position\": 275, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3732, \"uniprot_position\": 275}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 321, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.5629, \"uniprot_position\": 321}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1J20",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 230, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.3007, \"uniprot_position\": 230}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 233, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2215, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"246\", \"component\": \"LEU\", \"entity_position\": 246, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.9066, \"uniprot_position\": 246}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"251\", \"component\": \"LYS\", \"entity_position\": 251, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4203, \"uniprot_position\": 251}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 266, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5308, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 267, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.996, \"uniprot_position\": 267}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 268, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0564, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 269, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7683, \"uniprot_position\": 269}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 270, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1096, \"uniprot_position\": 270}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 272, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7096, \"uniprot_position\": 272}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 273, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0328, \"uniprot_position\": 273}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 274, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3792, \"uniprot_position\": 274}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"275\", \"component\": \"TRP\", \"entity_position\": 275, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3732, \"uniprot_position\": 275}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 321, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.5629, \"uniprot_position\": 321}]",
          "chain_id": "PDB:29HG:CHAIN:B:UP:O96028",
          "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 230, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.3007, \"uniprot_position\": 230}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 233, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2215, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"246\", \"component\": \"LEU\", \"entity_position\": 246, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.9066, \"uniprot_position\": 246}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"251\", \"component\": \"LYS\", \"entity_position\": 251, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.4203, \"uniprot_position\": 251}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 266, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5308, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 267, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.996, \"uniprot_position\": 267}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 268, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0564, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 269, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7683, \"uniprot_position\": 269}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 270, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1096, \"uniprot_position\": 270}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 272, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7096, \"uniprot_position\": 272}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 273, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0328, \"uniprot_position\": 273}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 274, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3792, \"uniprot_position\": 274}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"275\", \"component\": \"TRP\", \"entity_position\": 275, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3732, \"uniprot_position\": 275}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "1401",
            "ccd_id": "A1J20",
            "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"F-box only protein 22\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"A\", \"sequence_length\": 403, \"uniprot_ids\": [\"Q8NEZ5\"]}, {\"description\": \"Histone-lysine N-methyltransferase NSD2\", \"entity_id\": \"2\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 1365, \"uniprot_ids\": [\"O96028\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 45,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "F",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:29HG:LIG:F:A1J20:1401:.",
            "nearest_polypeptide_distance_angstrom": 1.7529,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
            "pdb_id": "29HG",
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            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD2__HUMAN__O96028/Complexes/29HG/original.cif",
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          "core_contacts_5A": "[]",
          "covalent_connection_ids": "[]",
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            "ligand_instance_id": "PDB:29HG:LIG:F:A1J20:1401:.",
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
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            "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
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            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 45,
            "ideal_CCD_SDF_is_source_pose": 0,
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            "label_seq_id": null,
            "ligand_instance_id": "PDB:29HH:LIG:H:A1J20:501:.",
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            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
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            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD2__HUMAN__O96028/Complexes/29HH/original.cif",
            "source_coordinate_sha256": "d1d9bbfadba269f65d5b8dfcc21fdf9e6deedbdcec335be210174d043d4416b9",
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          "ligand_instance_id": "PDB:29HH:LIG:H:A1J20:501:.",
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          "minimum_Pfam_distance_angstrom": 2.6632,
          "minimum_chain_distance_angstrom": 2.6632,
          "minimum_core_distance_angstrom": 2.6632,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "29HH",
          "protein_id": "UP:O96028",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally studied degrader",
          "role_category": "functional",
          "site_id": "PDB:29HH:LIG:H:A1J20:501:.:SITE:UP:O96028:PWWP1:B",
          "source_coordinate_sha256": "d1d9bbfadba269f65d5b8dfcc21fdf9e6deedbdcec335be210174d043d4416b9"
        },
        {
          "Pfam_contacts_5A": "[]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1J20",
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          "chain_id": "PDB:29HH:CHAIN:B:UP:O96028",
          "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
          "contact_class": "noncore_contact_in_multidomain_chain",
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          "core_contacts_5A": "[]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:O96028:PWWP2",
          "exact_pwwp_contact": false,
          "gene": "NSD2",
          "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": "A1J20",
            "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"F-box only protein 22\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": false, \"label_asym_id\": \"A\", \"sequence_length\": 403, \"uniprot_ids\": [\"Q8NEZ5\"]}, {\"description\": \"Histone-lysine N-methyltransferase NSD2\", \"entity_id\": \"2\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 1365, \"uniprot_ids\": [\"O96028\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 45,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "H",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:29HH:LIG:H:A1J20:501:.",
            "nearest_polypeptide_distance_angstrom": 1.7514,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 1.0,
            "occupancy_min": 1.0,
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            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"228\", \"component\": \"CYS\", \"entity_position\": 228, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.1679, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"229\", \"component\": \"LYS\", \"entity_position\": 229, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.8245, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"326\", \"component\": \"CYS\", \"entity_position\": 326, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 1.7514, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"327\", \"component\": \"VAL\", \"entity_position\": 327, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.3893, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"328\", \"component\": \"GLY\", \"entity_position\": 328, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.1893, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"329\", \"component\": \"ARG\", \"entity_position\": 329, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.8691, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"360\", \"component\": \"ASN\", \"entity_position\": 360, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0352, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"389\", \"component\": \"SER\", \"entity_position\": 389, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4081, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"390\", \"component\": \"TYR\", \"entity_position\": 390, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.394, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"391\", \"component\": \"THR\", \"entity_position\": 391, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.8998, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 230, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.9833, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 233, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3145, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 266, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.552, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 267, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.2992, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 268, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0163, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 269, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.7909, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 270, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0957, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 272, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0303, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 273, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.6632, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 274, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3807, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"275\", \"component\": \"TRP\", \"entity_position\": 275, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1605, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 321, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8436, \"uniprot_position\": null}]",
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          "minimum_Pfam_distance_angstrom": null,
          "minimum_chain_distance_angstrom": 2.6632,
          "minimum_core_distance_angstrom": null,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "29HH",
          "protein_id": "UP:O96028",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally studied degrader",
          "role_category": "functional",
          "site_id": "PDB:29HH:LIG:H:A1J20:501:.:SITE:UP:O96028:PWWP2:B",
          "source_coordinate_sha256": "d1d9bbfadba269f65d5b8dfcc21fdf9e6deedbdcec335be210174d043d4416b9"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 2,
      "context_pdb_count": 2,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
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        "measured_count": 0,
        "structural_research_ligand": true,
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        "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": 2,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
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          "structural"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide",
        "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,
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        "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"
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      "science_site_roles": {
        "PDB:29HG:LIG:F:A1J20:1401:.:SITE:UP:O96028:PWWP1:B": {
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          "observed_other_component": false,
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          "source_role": "experimentally studied degrader",
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          "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"
        },
        "PDB:29HG:LIG:F:A1J20:1401:.:SITE:UP:O96028:PWWP2:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1J20",
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          "ligand_instance_id": "PDB:29HG:LIG:F:A1J20:1401:.",
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          "role_group": "research_ligand",
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          "source_role": "experimentally studied degrader",
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          "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"
        },
        "PDB:29HH:LIG:H:A1J20:501:.:SITE:UP:O96028:PWWP1:B": {
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          "compound_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "d1d9bbfadba269f65d5b8dfcc21fdf9e6deedbdcec335be210174d043d4416b9",
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:29HH:LIG:H:A1J20:501:.",
          "observed_other_component": false,
          "pdb_id": "29HH",
          "protein_id": "UP:O96028",
          "role_code": "reported_degrader_structural_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:29HH:LIG:H:A1J20:501:.:SITE:UP:O96028:PWWP1:B",
          "source_role": "experimentally studied degrader",
          "source_url": "https://www.rcsb.org/structure/29HH",
          "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"
        },
        "PDB:29HH:LIG:H:A1J20:501:.:SITE:UP:O96028:PWWP2:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1J20",
          "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
          "contact_class": "noncore_contact_in_multidomain_chain",
          "coordinate_sha256": "d1d9bbfadba269f65d5b8dfcc21fdf9e6deedbdcec335be210174d043d4416b9",
          "domain_id": "UP:O96028:PWWP2",
          "exact_pwwp_contact": false,
          "ligand_instance_id": "PDB:29HH:LIG:H:A1J20:501:.",
          "observed_other_component": false,
          "pdb_id": "29HH",
          "protein_id": "UP:O96028",
          "role_code": "reported_degrader_structural_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:29HH:LIG:H:A1J20:501:.:SITE:UP:O96028:PWWP2:B",
          "source_role": "experimentally studied degrader",
          "source_url": "https://www.rcsb.org/structure/29HH",
          "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
    }
  ]
}