DrugOps / data /examples /ibuprofen_complete /docking_result.json
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{
"schema_version": "0.2",
"target": "COX2",
"pdb_id": "5IKT",
"het_id": "TLF",
"chain": "A",
"resseq": 601,
"pocket_rule": "cocrystal_ligand:TLF",
"best_affinity": -7.57,
"best_pose_mode": 1,
"confidence_tier": "C",
"qc_pass": false,
"flags": [
"OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8]"
],
"all_poses": [
{
"mode": 1,
"affinity": -7.57,
"rmsd_lb": 0.0,
"rmsd_ub": 0.0
},
{
"mode": 2,
"affinity": -7.505,
"rmsd_lb": 1.458,
"rmsd_ub": 2.602
},
{
"mode": 3,
"affinity": -7.039,
"rmsd_lb": 3.518,
"rmsd_ub": 6.517
},
{
"mode": 4,
"affinity": -6.698,
"rmsd_lb": 3.21,
"rmsd_ub": 5.917
},
{
"mode": 5,
"affinity": -6.658,
"rmsd_lb": 1.193,
"rmsd_ub": 1.945
},
{
"mode": 6,
"affinity": -6.395,
"rmsd_lb": 10.68,
"rmsd_ub": 12.28
},
{
"mode": 7,
"affinity": -6.064,
"rmsd_lb": 10.98,
"rmsd_ub": 12.7
},
{
"mode": 8,
"affinity": -5.677,
"rmsd_lb": 11.63,
"rmsd_ub": 12.89
},
{
"mode": 9,
"affinity": -5.545,
"rmsd_lb": 3.128,
"rmsd_ub": 5.961
}
],
"output_pdbqt": "C:/Users/User/Downloads/MolGate/molgate_sessions/93e44ebf6158878c/docking/output.pdbqt",
"pocket_center": {
"x": 165.423,
"y": 185.645,
"z": 192.592
},
"ready_for_review": true,
"_timestamp": "2026-04-06T19:03:57.977968",
"common_name": "Flurbiprofen",
"target_drug": "Ibuprofen"
}