{
  "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": "CCD_UNRESOLVED:UNL",
    "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": [
        "Unknown ligand"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "3PMI"
      ],
      "bound_structure_count": 0,
      "category": "Deposited component / association",
      "chemical_id": "CCD_UNRESOLVED:UNL",
      "classifications": [
        "Preparation identity unresolved"
      ],
      "compound_id": "CCD_UNRESOLVED:UNL",
      "curation_version": "phase5-1.0.0",
      "depiction": null,
      "development_status": "Not independently curated",
      "domain_ids": [],
      "entity_kind": "chemical_identity",
      "genes": [],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "Unknown ligand"
        ],
        "ccd_ids": [
          "UNL"
        ],
        "ccd_names": "[\"Unknown ligand\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "CCD_UNRESOLVED:UNL",
        "connectivity_block": null,
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"UNL\": 0}",
        "formulae": "[\"\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "unresolved_CCD_placeholder",
        "inchikey": null,
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": null,
        "primary_name": "Unknown ligand",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"UNL\": null}",
        "source_metadata_sha256": "{\"UNL\": \"f91727dc27d44040c2c5e726a7110723cc036e4fff3424dbdd19981c4196299a\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/UNL"
        ]
      },
      "identity_note": "unresolved_CCD_placeholder",
      "identity_resolved": false,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "Unknown ligand",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [],
      "relationships": [],
      "relevant": false,
      "search_text": "unknown ligand ccd_unresolved:unl unknown ligand 3pmi {\"aliases\":[\"unknown ligand\"],\"ccd_ids\":[\"unl\"],\"ccd_names\":\"[\\\"unknown ligand\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"ccd_unresolved:unl\",\"connectivity_block\":null,\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"unl\\\": 0}\",\"formulae\":\"[\\\"\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"unresolved_ccd_placeholder\",\"inchikey\":null,\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":null,\"primary_name\":\"unknown ligand\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"unl\\\": null}\",\"source_metadata_sha256\":\"{\\\"unl\\\": \\\"f91727dc27d44040c2c5e726a7110723cc036e4fff3424dbdd19981c4196299a\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/unl\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/UNL"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
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          "biochemical_activity_inferred": 0,
          "ccd_id": "UNL",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"C\", \"auth_seq_id\": \"420\", \"component\": \"HIS\", \"entity_position\": 15, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.4573, \"uniprot_position\": 419}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"423\", \"component\": \"TYR\", \"entity_position\": 18, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.9096, \"uniprot_position\": 422}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"426\", \"component\": \"TRP\", \"entity_position\": 21, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.9795, \"uniprot_position\": 425}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"444\", \"component\": \"TYR\", \"entity_position\": 39, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.6637, \"uniprot_position\": 443}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"446\", \"component\": \"GLU\", \"entity_position\": 41, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.0604, \"uniprot_position\": 445}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"456\", \"component\": \"PHE\", \"entity_position\": 51, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 4.9847, \"uniprot_position\": 455}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"482\", \"component\": \"PHE\", \"entity_position\": 77, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.3147, \"uniprot_position\": 481}, {\"auth_asym_id\": \"C\", \"auth_seq_id\": \"485\", \"component\": \"ASP\", \"entity_position\": 80, \"label_asym_id\": \"C\", \"minimum_distance_angstrom\": 3.4737, \"uniprot_position\": 484}]",
          "chain_id": "PDB:3PMI:CHAIN:C:UP:Q2TAK8",
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          "contact_distance_rank": 1,
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
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            "ideal_CCD_SDF_is_source_pose": 0,
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            "occupancy_min": 1.0,
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          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "unknown chemical component",
          "role_category": "unknown",
          "site_id": "PDB:3PMI:LIG:H:UNL:20:.:SITE:UP:Q2TAK8:PWWP1:C",
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        },
        {
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
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          "instance": {
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            "ideal_CCD_SDF_is_source_pose": 0,
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          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "unknown chemical component",
          "role_category": "unknown",
          "site_id": "PDB:3PMI:LIG:I:UNL:21:.:SITE:UP:Q2TAK8:PWWP1:D",
          "source_coordinate_sha256": "52f3b3990ae56709e3ade6285042ecceba9dc6e0df5bbbb1e8a8eb4ff99d78ea"
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      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 0,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "Association / verification pending",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": false,
        "research_pdb_count": 0,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": true,
        "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": 2,
        "annotation_roles": [
          "unresolved"
        ]
      },
      "science_label": "Identity / evidence review pending",
      "science_profile": {
        "annotation_roles": [
          "unresolved"
        ],
        "cellular_activity": false,
        "chemical_id": "CCD_UNRESOLVED:UNL",
        "compound_id": "CCD_UNRESOLVED:UNL",
        "entity_kind": "chemical_identity",
        "identity_resolved": false,
        "measured_observation_count": 0,
        "name": "Unknown ligand",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "unresolved",
        "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": [
          "PDB:3PMI:LIG:H:UNL:20:.:SITE:UP:Q2TAK8:PWWP1:C",
          "PDB:3PMI:LIG:I:UNL:21:.:SITE:UP:Q2TAK8:PWWP1:D"
        ],
        "structural_research_ligand": false,
        "structural_research_site_count": 0,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 2,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": true,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:3PMI:LIG:H:UNL:20:.:SITE:UP:Q2TAK8:PWWP1:C": {
          "ccd_url": "https://www.rcsb.org/ligand/UNL",
          "chemical_id": "CCD_UNRESOLVED:UNL",
          "compound_id": "CCD_UNRESOLVED:UNL",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "52f3b3990ae56709e3ade6285042ecceba9dc6e0df5bbbb1e8a8eb4ff99d78ea",
          "domain_id": "UP:Q2TAK8:PWWP1",
          "exact_pwwp_contact": false,
          "ligand_instance_id": "PDB:3PMI:LIG:H:UNL:20:.",
          "observed_other_component": false,
          "pdb_id": "3PMI",
          "protein_id": "UP:Q2TAK8",
          "role_code": "unknown_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3PMI:LIG:H:UNL:20:.:SITE:UP:Q2TAK8:PWWP1:C",
          "source_role": "unknown chemical component",
          "source_url": "https://www.rcsb.org/structure/3PMI",
          "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:3PMI:LIG:I:UNL:21:.:SITE:UP:Q2TAK8:PWWP1:D": {
          "ccd_url": "https://www.rcsb.org/ligand/UNL",
          "chemical_id": "CCD_UNRESOLVED:UNL",
          "compound_id": "CCD_UNRESOLVED:UNL",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "52f3b3990ae56709e3ade6285042ecceba9dc6e0df5bbbb1e8a8eb4ff99d78ea",
          "domain_id": "UP:Q2TAK8:PWWP1",
          "exact_pwwp_contact": false,
          "ligand_instance_id": "PDB:3PMI:LIG:I:UNL:21:.",
          "observed_other_component": false,
          "pdb_id": "3PMI",
          "protein_id": "UP:Q2TAK8",
          "role_code": "unknown_component",
          "role_group": "context_unresolved",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:3PMI:LIG:I:UNL:21:.:SITE:UP:Q2TAK8:PWWP1:D",
          "source_role": "unknown chemical component",
          "source_url": "https://www.rcsb.org/structure/3PMI",
          "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
    }
  ]
}