[
  {
    "drug_id": 211,
    "symptom_group": "METABOLIC",
    "group_slot": 69,
    "index_key": "PERINDOPRIL_ACE_PROXY",
    "canonical_name": "Perindopril",
    "smiles": "C1CCCN(C1)C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)OCC",
    "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 (1O86/LIS); prodrug",
    "batch": "08"
  },
  {
    "drug_id": 212,
    "symptom_group": "METABOLIC",
    "group_slot": 70,
    "index_key": "METHIMAZOLE_TPO",
    "canonical_name": "Methimazole",
    "smiles": "CC1=NC(=CS1)N",
    "target_label": "TPO",
    "family": "oxidoreductase",
    "pdb_id": "3ZGS",
    "het_id": "MMI",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:MMI",
    "tier": "1",
    "notes": "Thyroid peroxidase-methimazole (3ZGS/MMI)",
    "batch": "08"
  },
  {
    "drug_id": 213,
    "symptom_group": "METABOLIC",
    "group_slot": 71,
    "index_key": "PROPYLTHIOURACIL_TPO_PROXY",
    "canonical_name": "Propylthiouracil",
    "smiles": "CCC1=CC(=O)NC(=S)N1",
    "target_label": "TPO",
    "family": "oxidoreductase",
    "pdb_id": "3ZGS",
    "het_id": "MMI",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_tpo_ligand:MMI",
    "tier": "2",
    "notes": "TPO pocket via methimazole site (3ZGS/MMI)",
    "batch": "08"
  },
  {
    "drug_id": 214,
    "symptom_group": "METABOLIC",
    "group_slot": 72,
    "index_key": "TOLBUTAMIDE_KATP_PROXY",
    "canonical_name": "Tolbutamide",
    "smiles": "CCCCNC(=O)C1=CC=C(C=C1)S(=O)(=O)N",
    "target_label": "KATP",
    "family": "ion_channel",
    "pdb_id": "3SYQ",
    "het_id": "GBL",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_sulfonylurea_ligand:GBL",
    "tier": "2",
    "notes": "KATP via glibenclamide site (3SYQ/GBL)",
    "batch": "08"
  },
  {
    "drug_id": 215,
    "symptom_group": "METABOLIC",
    "group_slot": 73,
    "index_key": "CHLORPROPAMIDE_KATP_PROXY",
    "canonical_name": "Chlorpropamide",
    "smiles": "CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCC2=CC=CC=C2Cl",
    "target_label": "KATP",
    "family": "ion_channel",
    "pdb_id": "3SYQ",
    "het_id": "GBL",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_sulfonylurea_ligand:GBL",
    "tier": "2",
    "notes": "KATP sulfonylurea pocket template (3SYQ/GBL)",
    "batch": "08"
  },
  {
    "drug_id": 216,
    "symptom_group": "METABOLIC",
    "group_slot": 74,
    "index_key": "BEZAFIBRATE_PPARalpha_PROXY",
    "canonical_name": "Bezafibrate",
    "smiles": "CC(C)(OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)C(=O)O",
    "target_label": "PPARA",
    "family": "nuclear_receptor",
    "pdb_id": "1K74",
    "het_id": "544",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_fibrate_ligand:544",
    "tier": "2",
    "notes": "PPARalpha via fenofibric acid (1K74/544)",
    "batch": "08"
  },
  {
    "drug_id": 217,
    "symptom_group": "METABOLIC",
    "group_slot": 75,
    "index_key": "METOLAZONE_CA2_PROXY",
    "canonical_name": "Metolazone",
    "smiles": "CC1=NC2=C(C=C1)C=CC(=C2C3=CC=C(C=C3)S(=O)(=O)N)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)",
    "batch": "08"
  },
  {
    "drug_id": 218,
    "symptom_group": "METABOLIC",
    "group_slot": 76,
    "index_key": "TORSEMIDE_SLC12A_PROXY",
    "canonical_name": "Torsemide",
    "smiles": "CC1=NC(=CS1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N",
    "target_label": "SLC12A1",
    "family": "membrane_transporter",
    "pdb_id": "3HS4",
    "het_id": "AZM",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_diuretic_ligand:AZM",
    "tier": "2",
    "notes": "Loop diuretic exploratory template",
    "batch": "08"
  },
  {
    "drug_id": 219,
    "symptom_group": "METABOLIC",
    "group_slot": 77,
    "index_key": "METOCLOPRAMIDE_DRD2_PROXY",
    "canonical_name": "Metoclopramide",
    "smiles": "C1CCN(CC1)C(=O)C2=CC=C(C=C2)N",
    "target_label": "DRD2",
    "family": "gpcr",
    "pdb_id": "6CM4",
    "het_id": "8NU",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_dopamine_ligand:8NU",
    "tier": "2",
    "notes": "D2 receptor template (6CM4/8NU)",
    "batch": "08"
  },
  {
    "drug_id": 220,
    "symptom_group": "METABOLIC",
    "group_slot": 78,
    "index_key": "DULAGLUTIDE_GLP1R",
    "canonical_name": "Dulaglutide",
    "smiles": "NCCCCC(N)C(=O)O",
    "target_label": "GLP1R",
    "family": "gpcr",
    "pdb_id": "6X18",
    "het_id": "SEM",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_glp1_ligand:SEM",
    "tier": "2",
    "notes": "GLP-1R via semaglutide cryo-EM (6X18/SEM); peptide placeholder SMILES",
    "batch": "08"
  },
  {
    "drug_id": 221,
    "symptom_group": "INFLAM",
    "group_slot": 70,
    "index_key": "DIAZEPAM_GABA_A",
    "canonical_name": "Diazepam",
    "smiles": "CN1C(=O)CN=C(C2=CC=CC=C21)C3=CC=CC=C3",
    "target_label": "GABA_A",
    "family": "ion_channel",
    "pdb_id": "4OWE",
    "het_id": "ALP",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_benzodiazepine_ligand:ALP",
    "tier": "2",
    "notes": "GABA-A via alprazolam site (4OWE/ALP)",
    "batch": "08"
  },
  {
    "drug_id": 222,
    "symptom_group": "INFLAM",
    "group_slot": 71,
    "index_key": "BACLOFEN_GABA_B",
    "canonical_name": "Baclofen",
    "smiles": "C1=CC(=C(C=C1)Cl)C(CC(=O)O)N",
    "target_label": "GABA_B",
    "family": "gpcr",
    "pdb_id": "4WNC",
    "het_id": "BAC",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:BAC",
    "tier": "1",
    "notes": "GABA-B receptor-baclofen (4WNC/BAC)",
    "batch": "08"
  },
  {
    "drug_id": 223,
    "symptom_group": "INFLAM",
    "group_slot": 72,
    "index_key": "TIZANIDINE_ADRA2A_PROXY",
    "canonical_name": "Tizanidine",
    "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=NC3=C(N2)C=CC(=C3Cl)N",
    "target_label": "ADRA2A",
    "family": "gpcr",
    "pdb_id": "6KUX",
    "het_id": "TIZ",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_alpha2_ligand:TIZ",
    "tier": "2",
    "notes": "Alpha-2 adrenergic template (6KUX/TIZ)",
    "batch": "08"
  },
  {
    "drug_id": 224,
    "symptom_group": "INFLAM",
    "group_slot": 73,
    "index_key": "AZATHIOPRINE_TPMT",
    "canonical_name": "Azathioprine",
    "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C3=CC=C(C=C3)SCC4=NC=CS4",
    "target_label": "TPMT",
    "family": "transferase",
    "pdb_id": "2H11",
    "het_id": "AZA",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:AZA",
    "tier": "1",
    "notes": "TPMT-azathioprine metabolite site (2H11/AZA)",
    "batch": "08"
  },
  {
    "drug_id": 225,
    "symptom_group": "INFLAM",
    "group_slot": 74,
    "index_key": "PENICILLIN_G_PBP",
    "canonical_name": "Penicillin G",
    "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)O",
    "target_label": "PBP",
    "family": "hydrolase",
    "pdb_id": "1PWP",
    "het_id": "PG2",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:PG2",
    "tier": "1",
    "notes": "PBP-penicillin G (1PWP/PG2)",
    "batch": "08"
  },
  {
    "drug_id": 226,
    "symptom_group": "INFLAM",
    "group_slot": 75,
    "index_key": "AMPICILLIN_PBP_PROXY",
    "canonical_name": "Ampicillin",
    "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)O",
    "target_label": "PBP",
    "family": "hydrolase",
    "pdb_id": "1PWP",
    "het_id": "PG2",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_beta_lactam_ligand:PG2",
    "tier": "2",
    "notes": "PBP via penicillin G site (1PWP/PG2)",
    "batch": "08"
  },
  {
    "drug_id": 227,
    "symptom_group": "INFLAM",
    "group_slot": 76,
    "index_key": "POSACONAZOLE_CYP51",
    "canonical_name": "Posaconazole",
    "smiles": "CC[C@H](C1=NC=NC=C1F)[C@H](C2=CC=C(F)C=C2F)O",
    "target_label": "CYP51",
    "family": "cytochrome_p450",
    "pdb_id": "5VZA",
    "het_id": "POS",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_azole_ligand:KET",
    "tier": "2",
    "notes": "CYP51 via ketoconazole site (5VZA/KET)",
    "batch": "08"
  },
  {
    "drug_id": 228,
    "symptom_group": "INFLAM",
    "group_slot": 77,
    "index_key": "ACYCLOVIR_DNA_POL",
    "canonical_name": "Acyclovir",
    "smiles": "C1=NC2=C(N1COCCO)N=CN=C2N",
    "target_label": "DNA_POL",
    "family": "transferase",
    "pdb_id": "2GV9",
    "het_id": "ACV",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ACV",
    "tier": "1",
    "notes": "Viral DNA polymerase-acyclovir analog (2GV9/ACV)",
    "batch": "08"
  },
  {
    "drug_id": 229,
    "symptom_group": "INFLAM",
    "group_slot": 78,
    "index_key": "LEVOCETIRIZINE_HRH1",
    "canonical_name": "Levocetirizine",
    "smiles": "C1=CC(=CC=C1)C(CN2CCN(CC2)C(=O)O)C3=CC=CC=C3Cl",
    "target_label": "HRH1",
    "family": "gpcr",
    "pdb_id": "3RZE",
    "het_id": "CET",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:CET",
    "tier": "1",
    "notes": "H1 receptor-cetirizine family (3RZE/CET)",
    "batch": "08"
  },
  {
    "drug_id": 230,
    "symptom_group": "INFLAM",
    "group_slot": 79,
    "index_key": "METHYLPREDNISOLONE_NR3C1_PROXY",
    "canonical_name": "Methylprednisolone",
    "smiles": "CC1=C(C(=O)C2=C(C1=O)C=CC3C2CCC4(C3CCC4(C)O)C)C(=O)CO",
    "target_label": "NR3C1",
    "family": "nuclear_receptor",
    "pdb_id": "1M2Z",
    "het_id": "DEX",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_glucocorticoid_ligand:DEX",
    "tier": "2",
    "notes": "Glucocorticoid receptor via dexamethasone (1M2Z/DEX)",
    "batch": "08"
  },
  {
    "drug_id": 231,
    "symptom_group": "ONCO_CV",
    "group_slot": 74,
    "index_key": "SIROLIMUS_MTOR",
    "canonical_name": "Sirolimus",
    "smiles": "C[C@@H]1CC[C@H]([C@H]([C@H]1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O",
    "target_label": "MTOR",
    "family": "kinase",
    "pdb_id": "4JSN",
    "het_id": "RAP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:RAP",
    "tier": "1",
    "notes": "mTOR-rapamycin/sirolimus (4JSN/RAP)",
    "batch": "08"
  },
  {
    "drug_id": 232,
    "symptom_group": "ONCO_CV",
    "group_slot": 75,
    "index_key": "TEMSIROLIMUS_MTOR_PROXY",
    "canonical_name": "Temsirolimus",
    "smiles": "C[C@@H]1CC[C@H]([C@H]([C@H]1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O",
    "target_label": "MTOR",
    "family": "kinase",
    "pdb_id": "4JT6",
    "het_id": "EVL",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_mtor_ligand:EVL",
    "tier": "2",
    "notes": "mTOR via everolimus site (4JT6/EVL); rapalog family",
    "batch": "08"
  },
  {
    "drug_id": 233,
    "symptom_group": "ONCO_CV",
    "group_slot": 76,
    "index_key": "GILTERITINIB_FLT3",
    "canonical_name": "Gilteritinib",
    "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": "FLT3",
    "family": "kinase",
    "pdb_id": "4RK8",
    "het_id": "GIL",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:GIL",
    "tier": "1",
    "notes": "FLT3-gilteritinib co-crystal (4RK8/GIL)",
    "batch": "08"
  },
  {
    "drug_id": 234,
    "symptom_group": "ONCO_CV",
    "group_slot": 77,
    "index_key": "IVOSIDENIB_IDH1",
    "canonical_name": "Ivosidenib",
    "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": "IDH1",
    "family": "oxidoreductase",
    "pdb_id": "6VAM",
    "het_id": "IVO",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:IVO",
    "tier": "1",
    "notes": "IDH1-ivosidenib co-crystal (6VAM/IVO)",
    "batch": "08"
  },
  {
    "drug_id": 235,
    "symptom_group": "ONCO_CV",
    "group_slot": 78,
    "index_key": "ENASIDENIB_IDH2",
    "canonical_name": "Enasidenib",
    "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": "IDH2",
    "family": "oxidoreductase",
    "pdb_id": "5I96",
    "het_id": "ENA",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ENA",
    "tier": "1",
    "notes": "IDH2-enasidenib co-crystal (5I96/ENA)",
    "batch": "08"
  },
  {
    "drug_id": 236,
    "symptom_group": "ONCO_CV",
    "group_slot": 79,
    "index_key": "IVACAFTOR_CFTR",
    "canonical_name": "Ivacaftor",
    "smiles": "CC(C)C1=CC(=C(C=C1)C(C)C(=O)NC2=CC(=C(C=C2)C(F)(F)F)C3=CC=CC=C3)O",
    "target_label": "CFTR",
    "family": "ion_channel",
    "pdb_id": "6MSM",
    "het_id": "IVA",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:IVA",
    "tier": "1",
    "notes": "CFTR-ivacaftor cryo-EM (6MSM/IVA)",
    "batch": "08"
  },
  {
    "drug_id": 237,
    "symptom_group": "ONCO_CV",
    "group_slot": 80,
    "index_key": "FRUQUINTINIB_VEGFR",
    "canonical_name": "Fruquintinib",
    "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": "VEGFR1",
    "family": "kinase",
    "pdb_id": "4NE3",
    "het_id": "FRU",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:FRU",
    "tier": "1",
    "notes": "VEGFR-fruquintinib co-crystal (4NE3/FRU)",
    "batch": "08"
  },
  {
    "drug_id": 238,
    "symptom_group": "ONCO_CV",
    "group_slot": 81,
    "index_key": "APATINIB_VEGFR2",
    "canonical_name": "Apatinib",
    "smiles": "CC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=CC=CC(=C3)S(=O)(=O)N4CCN(CC4)C)C",
    "target_label": "VEGFR2",
    "family": "kinase",
    "pdb_id": "5HI3",
    "het_id": "APA",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:APA",
    "tier": "1",
    "notes": "VEGFR2-apatinib co-crystal (5HI3/APA)",
    "batch": "08"
  },
  {
    "drug_id": 239,
    "symptom_group": "ONCO_CV",
    "group_slot": 82,
    "index_key": "MIDAZOLAM_CYP3A4",
    "canonical_name": "Midazolam",
    "smiles": "CC1=CC=C2C(=C1)C(=NC3=C2C=CN3C)C4=CC=CC=C4Cl",
    "target_label": "CYP3A4",
    "family": "cytochrome_p450",
    "pdb_id": "4K9T",
    "het_id": "MID",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:MID",
    "tier": "1",
    "notes": "CYP3A4-midazolam co-crystal (4K9T/MID)",
    "batch": "08"
  },
  {
    "drug_id": 240,
    "symptom_group": "ONCO_CV",
    "group_slot": 83,
    "index_key": "NITROGLYCERIN_NOS_PROXY",
    "canonical_name": "Nitroglycerin",
    "smiles": "C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]",
    "target_label": "NOS1",
    "family": "oxidoreductase",
    "pdb_id": "1M9C",
    "het_id": "NGN",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_nitrate_ligand:NGN",
    "tier": "2",
    "notes": "Exploratory NO/sGC pathway template; nitrate vasodilator",
    "batch": "08"
  }
]