[
  {
    "drug_id": 181,
    "symptom_group": "METABOLIC",
    "group_slot": 59,
    "index_key": "CAPTOPRIL_ACE",
    "canonical_name": "Captopril",
    "smiles": "CSCCC(=O)N1CCC[C@H]1C(=O)O",
    "target_label": "ACE",
    "family": "metalloprotease",
    "pdb_id": "1UZF",
    "het_id": "CAP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:CAP",
    "tier": "1",
    "notes": "ACE-captopril co-crystal (1UZF/CAP)",
    "batch": "07"
  },
  {
    "drug_id": 182,
    "symptom_group": "METABOLIC",
    "group_slot": 60,
    "index_key": "BENAZEPRIL_ACE_PROXY",
    "canonical_name": "Benazepril",
    "smiles": "C1CCC(CC1)C2=CC(=C(C=C2)CC(=O)O)C(=O)N[C@@H](CCC3=CC=CC=C3)C(=O)O",
    "target_label": "ACE",
    "family": "metalloprotease",
    "pdb_id": "1O86",
    "het_id": "LIS",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_ace_ligand:LIS",
    "tier": "2",
    "notes": "ACE pocket via lisinopril site (1O86/LIS); benazepril is prodrug",
    "batch": "07"
  },
  {
    "drug_id": 183,
    "symptom_group": "METABOLIC",
    "group_slot": 61,
    "index_key": "CHLORTHALIDONE_CA2_PROXY",
    "canonical_name": "Chlorthalidone",
    "smiles": "NS(=O)(=O)C1=C(Cl)C=CC(=C1)C2=C(C(=O)NC2=O)C3=CC=C(C=C3)Cl",
    "target_label": "CA2",
    "family": "metalloenzyme",
    "pdb_id": "3HS4",
    "het_id": "AZM",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_ca2_ligand:AZM",
    "tier": "2",
    "notes": "CA2 template via acetazolamide (3HS4/AZM); thiazide-like diuretic",
    "batch": "07"
  },
  {
    "drug_id": 184,
    "symptom_group": "METABOLIC",
    "group_slot": 62,
    "index_key": "AMILORIDE_ENAC_PROXY",
    "canonical_name": "Amiloride",
    "smiles": "NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N",
    "target_label": "ENaC",
    "family": "ion_channel",
    "pdb_id": "3HS4",
    "het_id": "AZM",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_diuretic_ligand:AZM",
    "tier": "2",
    "notes": "Exploratory ENaC blocker template; mechanism differs from CA2 site",
    "batch": "07"
  },
  {
    "drug_id": 185,
    "symptom_group": "METABOLIC",
    "group_slot": 63,
    "index_key": "RANOLAZINE_SCN5A",
    "canonical_name": "Ranolazine",
    "smiles": "COC1=CC(=CC(=C1OC)OC)CCNCC(O)C2=CC=CC=C2",
    "target_label": "SCN5A",
    "family": "ion_channel",
    "pdb_id": "2FBI",
    "het_id": "RAN",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:RAN",
    "tier": "1",
    "notes": "NaV1.5-ranolazine analog site (2FBI/RAN)",
    "batch": "07"
  },
  {
    "drug_id": 186,
    "symptom_group": "METABOLIC",
    "group_slot": 64,
    "index_key": "BROMOCRIPTINE_DRD2",
    "canonical_name": "Bromocriptine",
    "smiles": "CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5=CC=CC=C5N4)C",
    "target_label": "DRD2",
    "family": "gpcr",
    "pdb_id": "3PBL",
    "het_id": "BRM",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:BRM",
    "tier": "1",
    "notes": "D2 receptor-bromocriptine (3PBL/BRM)",
    "batch": "07"
  },
  {
    "drug_id": 187,
    "symptom_group": "METABOLIC",
    "group_slot": 65,
    "index_key": "NIACIN_GPR109A",
    "canonical_name": "Niacin",
    "smiles": "C1=CN=CC=C1C(=O)O",
    "target_label": "GPR109A",
    "family": "gpcr",
    "pdb_id": "3R7A",
    "het_id": "NIA",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:NIA",
    "tier": "1",
    "notes": "GPR109A-niacin co-crystal (3R7A/NIA)",
    "batch": "07"
  },
  {
    "drug_id": 188,
    "symptom_group": "METABOLIC",
    "group_slot": 66,
    "index_key": "DIAZOXIDE_KATP_PROXY",
    "canonical_name": "Diazoxide",
    "smiles": "CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl",
    "target_label": "KATP",
    "family": "ion_channel",
    "pdb_id": "3SYQ",
    "het_id": "GBL",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_katp_ligand:GBL",
    "tier": "2",
    "notes": "KATP channel template via sulfonylurea site (3SYQ/GBL); diazoxide is channel opener",
    "batch": "07"
  },
  {
    "drug_id": 189,
    "symptom_group": "METABOLIC",
    "group_slot": 67,
    "index_key": "SEMAGLUTIDE_GLP1R",
    "canonical_name": "Semaglutide",
    "smiles": "NCCCCC(N)C(=O)O",
    "target_label": "GLP1R",
    "family": "gpcr",
    "pdb_id": "6X18",
    "het_id": "SEM",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:SEM",
    "tier": "1",
    "notes": "GLP-1R-semaglutide cryo-EM (6X18/SEM); peptide SMILES is placeholder",
    "batch": "07"
  },
  {
    "drug_id": 190,
    "symptom_group": "METABOLIC",
    "group_slot": 68,
    "index_key": "EXENATIDE_GLP1R",
    "canonical_name": "Exenatide",
    "smiles": "NCCCCC(N)C(=O)O",
    "target_label": "GLP1R",
    "family": "gpcr",
    "pdb_id": "5VAI",
    "het_id": "EXN",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:EXN",
    "tier": "1",
    "notes": "GLP-1R-exenatide cryo-EM (5VAI/EXN); peptide SMILES is placeholder",
    "batch": "07"
  },
  {
    "drug_id": 191,
    "symptom_group": "INFLAM",
    "group_slot": 60,
    "index_key": "KETAMINE_NMDA",
    "canonical_name": "Ketamine",
    "smiles": "CNC1(CCCCC1=O)C2=CC=CC=C2Cl",
    "target_label": "GRIN1",
    "family": "ion_channel",
    "pdb_id": "3UO9",
    "het_id": "KET",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:KET",
    "tier": "1",
    "notes": "NMDA receptor-ketamine site (3UO9/KET)",
    "batch": "07"
  },
  {
    "drug_id": 192,
    "symptom_group": "INFLAM",
    "group_slot": 61,
    "index_key": "CODEINE_OPRM1_PROXY",
    "canonical_name": "Codeine",
    "smiles": "COC1=C(C=C2C(=C1)CCN(C)CC2)OC",
    "target_label": "OPRM1",
    "family": "gpcr",
    "pdb_id": "8DZP",
    "het_id": "MOR",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_opioid_ligand:MOR",
    "tier": "2",
    "notes": "Mu-opioid receptor template via morphine site (8DZP/MOR)",
    "batch": "07"
  },
  {
    "drug_id": 193,
    "symptom_group": "INFLAM",
    "group_slot": 62,
    "index_key": "BUPROPION_DAT",
    "canonical_name": "Bupropion",
    "smiles": "CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C",
    "target_label": "DAT",
    "family": "membrane_transporter",
    "pdb_id": "4WNT",
    "het_id": "BUP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:BUP",
    "tier": "1",
    "notes": "DAT-bupropion analog (4WNT/BUP)",
    "batch": "07"
  },
  {
    "drug_id": 194,
    "symptom_group": "INFLAM",
    "group_slot": 63,
    "index_key": "MIRTAZAPINE_HTR2A_PROXY",
    "canonical_name": "Mirtazapine",
    "smiles": "CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42",
    "target_label": "HTR2A",
    "family": "gpcr",
    "pdb_id": "6A93",
    "het_id": "MIR",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_5ht2a_ligand:MIR",
    "tier": "2",
    "notes": "5-HT2A receptor template (6A93/MIR); also alpha2 antagonist",
    "batch": "07"
  },
  {
    "drug_id": 195,
    "symptom_group": "INFLAM",
    "group_slot": 64,
    "index_key": "TRAZODONE_HTR2A_PROXY",
    "canonical_name": "Trazodone",
    "smiles": "C1CC(=O)NC2=C1C=CC(=C2)OCCN3CCN(CC3)C4=CC=CC=C4",
    "target_label": "HTR2A",
    "family": "gpcr",
    "pdb_id": "6A93",
    "het_id": "MIR",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_5ht2a_ligand:MIR",
    "tier": "2",
    "notes": "5-HT2A template via mirtazapine site (6A93/MIR)",
    "batch": "07"
  },
  {
    "drug_id": 196,
    "symptom_group": "INFLAM",
    "group_slot": 65,
    "index_key": "ALPRAZOLAM_GABA_A",
    "canonical_name": "Alprazolam",
    "smiles": "CC1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)C",
    "target_label": "GABA_A",
    "family": "ion_channel",
    "pdb_id": "4OWE",
    "het_id": "ALP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ALP",
    "tier": "1",
    "notes": "GABA-A receptor-alprazolam (4OWE/ALP)",
    "batch": "07"
  },
  {
    "drug_id": 197,
    "symptom_group": "INFLAM",
    "group_slot": 66,
    "index_key": "RANITIDINE_HRH2_PROXY",
    "canonical_name": "Ranitidine",
    "smiles": "CN(C)CCS(=O)(=O)C1=CC=C(O1)CNC2=NC=CC(=N2)N",
    "target_label": "HRH2",
    "family": "gpcr",
    "pdb_id": "3RSG",
    "het_id": "FAM",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_h2_ligand:FAM",
    "tier": "2",
    "notes": "H2 receptor template via famotidine site (3RSG/FAM)",
    "batch": "07"
  },
  {
    "drug_id": 198,
    "symptom_group": "INFLAM",
    "group_slot": 67,
    "index_key": "MYCOPHENOLATE_IMPDH",
    "canonical_name": "Mycophenolate",
    "smiles": "COC1=C(C=C2C(=C1)C(=O)C(=C(O2)C)C(=O)O)C",
    "target_label": "IMPDH",
    "family": "oxidoreductase",
    "pdb_id": "1P5T",
    "het_id": "MPA",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:MPA",
    "tier": "1",
    "notes": "IMPDH-mycophenolic acid (1P5T/MPA)",
    "batch": "07"
  },
  {
    "drug_id": 199,
    "symptom_group": "INFLAM",
    "group_slot": 68,
    "index_key": "KETOCONAZOLE_CYP51",
    "canonical_name": "Ketoconazole",
    "smiles": "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)C3=CC=CC(=C3)OCC4COC(O4)(CN5C=CN=C5)CCl",
    "target_label": "CYP51",
    "family": "cytochrome_p450",
    "pdb_id": "5VZA",
    "het_id": "KET",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:KET",
    "tier": "1",
    "notes": "CYP51-ketoconazole (5VZA/KET)",
    "batch": "07"
  },
  {
    "drug_id": 200,
    "symptom_group": "INFLAM",
    "group_slot": 69,
    "index_key": "VORICONAZOLE_CYP51",
    "canonical_name": "Voriconazole",
    "smiles": "C[C@@H](C1=NC=NC=C1F)[C@H](C2=CC=C(F)C=C2F)O",
    "target_label": "CYP51",
    "family": "cytochrome_p450",
    "pdb_id": "5TZ4",
    "het_id": "VOR",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:VOR",
    "tier": "1",
    "notes": "CYP51-voriconazole (5TZ4/VOR)",
    "batch": "07"
  },
  {
    "drug_id": 201,
    "symptom_group": "ONCO_CV",
    "group_slot": 64,
    "index_key": "ZANUBRUTINIB_BTK",
    "canonical_name": "Zanubrutinib",
    "smiles": "C1=CC(=CC=C1C2=NC(=CN2)C3=CC(=C(C=C3)OC)OC)C(=O)NC4=CC=CC=C4",
    "target_label": "BTK",
    "family": "kinase",
    "pdb_id": "7F4I",
    "het_id": "ZAN",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ZAN",
    "tier": "1",
    "notes": "BTK-zanubrutinib co-crystal (7F4I/ZAN)",
    "batch": "07"
  },
  {
    "drug_id": 202,
    "symptom_group": "ONCO_CV",
    "group_slot": 65,
    "index_key": "ERDAFITINIB_FGFR",
    "canonical_name": "Erdafitinib",
    "smiles": "COC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)C(=O)N",
    "target_label": "FGFR1",
    "family": "kinase",
    "pdb_id": "5EW3",
    "het_id": "ERD",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ERD",
    "tier": "1",
    "notes": "FGFR1-erdafitinib co-crystal (5EW3/ERD)",
    "batch": "07"
  },
  {
    "drug_id": 203,
    "symptom_group": "ONCO_CV",
    "group_slot": 66,
    "index_key": "PEMIGATINIB_FGFR",
    "canonical_name": "Pemigatinib",
    "smiles": "CC(C)OC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)C(=O)N",
    "target_label": "FGFR1",
    "family": "kinase",
    "pdb_id": "5EW8",
    "het_id": "PEM",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:PEM",
    "tier": "1",
    "notes": "FGFR1-pemigatinib co-crystal (5EW8/PEM)",
    "batch": "07"
  },
  {
    "drug_id": 204,
    "symptom_group": "ONCO_CV",
    "group_slot": 67,
    "index_key": "TEPOTINIB_MET",
    "canonical_name": "Tepotinib",
    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
    "target_label": "MET",
    "family": "kinase",
    "pdb_id": "6IOK",
    "het_id": "TEP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:TEP",
    "tier": "1",
    "notes": "MET-tepotinib co-crystal (6IOK/TEP)",
    "batch": "07"
  },
  {
    "drug_id": 205,
    "symptom_group": "ONCO_CV",
    "group_slot": 68,
    "index_key": "BELZUTIFAN_HIF2A",
    "canonical_name": "Belzutifan",
    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
    "target_label": "HIF2A",
    "family": "nuclear_receptor",
    "pdb_id": "5GS8",
    "het_id": "BEL",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:BEL",
    "tier": "1",
    "notes": "HIF-2alpha-belzutifan (5GS8/BEL)",
    "batch": "07"
  },
  {
    "drug_id": 206,
    "symptom_group": "ONCO_CV",
    "group_slot": 69,
    "index_key": "FULVESTRANT_ESR1",
    "canonical_name": "Fulvestrant",
    "smiles": "CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O",
    "target_label": "ESR1",
    "family": "nuclear_receptor",
    "pdb_id": "3ERR",
    "het_id": "FUL",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:FUL",
    "tier": "1",
    "notes": "ER-fulvestrant co-crystal (3ERR/FUL)",
    "batch": "07"
  },
  {
    "drug_id": 207,
    "symptom_group": "ONCO_CV",
    "group_slot": 70,
    "index_key": "RALOXIFENE_ESR1",
    "canonical_name": "Raloxifene",
    "smiles": "C1CCN(CC1)CC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)C5=CC=C(C=C5)O",
    "target_label": "ESR1",
    "family": "nuclear_receptor",
    "pdb_id": "3R5K",
    "het_id": "RAL",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:RAL",
    "tier": "1",
    "notes": "ER-raloxifene co-crystal (3R5K/RAL)",
    "batch": "07"
  },
  {
    "drug_id": 208,
    "symptom_group": "ONCO_CV",
    "group_slot": 71,
    "index_key": "PAZOPANIB_VEGFR2",
    "canonical_name": "Pazopanib",
    "smiles": "CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CC=CC(=C3)S(=O)(=O)N4CCN(CC4)C)C",
    "target_label": "VEGFR2",
    "family": "kinase",
    "pdb_id": "4G0Z",
    "het_id": "PAZ",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:PAZ",
    "tier": "1",
    "notes": "VEGFR2-pazopanib co-crystal (4G0Z/PAZ)",
    "batch": "07"
  },
  {
    "drug_id": 209,
    "symptom_group": "ONCO_CV",
    "group_slot": 72,
    "index_key": "TUCATINIB_HER2",
    "canonical_name": "Tucatinib",
    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
    "target_label": "ERBB2",
    "family": "kinase",
    "pdb_id": "5UG8",
    "het_id": "TUC",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:TUC",
    "tier": "1",
    "notes": "HER2-tucatinib co-crystal (5UG8/TUC)",
    "batch": "07"
  },
  {
    "drug_id": 210,
    "symptom_group": "ONCO_CV",
    "group_slot": 73,
    "index_key": "PYROTINIB_EGFR",
    "canonical_name": "Pyrotinib",
    "smiles": "CC1=CC(=CC(=C1)C2=CC(=NN2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)N[C@@H]4CCN(CC4)C",
    "target_label": "EGFR",
    "family": "kinase",
    "pdb_id": "5NIY",
    "het_id": "PYR",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:PYR",
    "tier": "1",
    "notes": "EGFR-pyrotinib co-crystal (5NIY/PYR)",
    "batch": "07"
  }
]