[
  {
    "drug_id": 271,
    "symptom_group": "METABOLIC",
    "group_slot": 89,
    "index_key": "LIOTHYRONINE_THRB_PROXY",
    "canonical_name": "Liothyronine",
    "smiles": "C1=C(C(=C(C(=C1I)O)I)I)CC(C(=O)O)N",
    "target_label": "THRB",
    "family": "nuclear_receptor",
    "pdb_id": "1NAV",
    "het_id": "T3",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_thyroid_hormone_ligand:T3",
    "tier": "2",
    "notes": "Thyroid hormone receptor via T3 (1NAV/T3)",
    "batch": "10"
  },
  {
    "drug_id": 272,
    "symptom_group": "METABOLIC",
    "group_slot": 90,
    "index_key": "CIMETIDINE_HRH2_PROXY",
    "canonical_name": "Cimetidine",
    "smiles": "CN/C(=N\\C#N)NCCC1=CSC=N1",
    "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 via famotidine site (3RSG/FAM)",
    "batch": "10"
  },
  {
    "drug_id": 273,
    "symptom_group": "METABOLIC",
    "group_slot": 91,
    "index_key": "ACETOHEXAMIDE_KATP_PROXY",
    "canonical_name": "Acetohexamide",
    "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2",
    "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 (3SYQ/GBL)",
    "batch": "10"
  },
  {
    "drug_id": 274,
    "symptom_group": "METABOLIC",
    "group_slot": 92,
    "index_key": "PHENFORMIN_AMPK_PROXY",
    "canonical_name": "Phenformin",
    "smiles": "C1=CC=C(C=C1)CC(=O)NC(=N)N",
    "target_label": "AMPK",
    "family": "kinase",
    "pdb_id": "4CFE",
    "het_id": "992",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_biguanide_ligand:992",
    "tier": "2",
    "notes": "AMPK/biguanide pocket via metformin surrogate (4CFE/992)",
    "batch": "10"
  },
  {
    "drug_id": 275,
    "symptom_group": "METABOLIC",
    "group_slot": 93,
    "index_key": "GLUCAGON_GCGR",
    "canonical_name": "Glucagon",
    "smiles": "NCCCCC(N)C(=O)O",
    "target_label": "GCGR",
    "family": "gpcr",
    "pdb_id": "4L6R",
    "het_id": "GLU",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:GLU",
    "tier": "1",
    "notes": "Glucagon receptor cryo-EM (4L6R/GLU); peptide placeholder SMILES",
    "batch": "10"
  },
  {
    "drug_id": 276,
    "symptom_group": "METABOLIC",
    "group_slot": 94,
    "index_key": "INSULIN_GLARGINE_INSR_PROXY",
    "canonical_name": "Insulin glargine",
    "smiles": "NCCCCC(N)C(=O)O",
    "target_label": "INSR",
    "family": "kinase",
    "pdb_id": "4OGA",
    "het_id": "INS",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_insulin_ligand:INS",
    "tier": "2",
    "notes": "Insulin receptor template (4OGA/INS); peptide placeholder",
    "batch": "10"
  },
  {
    "drug_id": 277,
    "symptom_group": "METABOLIC",
    "group_slot": 95,
    "index_key": "PHENPROCOUMON_VKOR_PROXY",
    "canonical_name": "Phenprocoumon",
    "smiles": "CC1=CC(=CC(=C1)C2=C(C(=O)OC2)C3=CC=CC=C3)C(=O)O",
    "target_label": "VKOR",
    "family": "oxidoreductase",
    "pdb_id": "6WV3",
    "het_id": "SWF",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_coumarin_ligand:SWF",
    "tier": "2",
    "notes": "VKOR via warfarin site (6WV3/SWF)",
    "batch": "10"
  },
  {
    "drug_id": 278,
    "symptom_group": "METABOLIC",
    "group_slot": 96,
    "index_key": "ETHINYL_ESTRADIOL_ESR1",
    "canonical_name": "Ethinyl estradiol",
    "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O",
    "target_label": "ESR1",
    "family": "nuclear_receptor",
    "pdb_id": "3ERT",
    "het_id": "4HT",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_estrogen_ligand:4HT",
    "tier": "2",
    "notes": "Estrogen receptor via 4-hydroxytamoxifen site (3ERT/4HT)",
    "batch": "10"
  },
  {
    "drug_id": 279,
    "symptom_group": "METABOLIC",
    "group_slot": 97,
    "index_key": "MEDROXYPROGESTERONE_PGR",
    "canonical_name": "Medroxyprogesterone",
    "smiles": "CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C",
    "target_label": "PGR",
    "family": "nuclear_receptor",
    "pdb_id": "1A28",
    "het_id": "PRG",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:PRG",
    "tier": "1",
    "notes": "Progesterone receptor-progesterone (1A28/PRG)",
    "batch": "10"
  },
  {
    "drug_id": 280,
    "symptom_group": "METABOLIC",
    "group_slot": 98,
    "index_key": "NORETHINDRONE_PGR_PROXY",
    "canonical_name": "Norethindrone",
    "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CCC34C",
    "target_label": "PGR",
    "family": "nuclear_receptor",
    "pdb_id": "1A28",
    "het_id": "PRG",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_progestin_ligand:PRG",
    "tier": "2",
    "notes": "Progesterone receptor template (1A28/PRG)",
    "batch": "10"
  },
  {
    "drug_id": 281,
    "symptom_group": "METABOLIC",
    "group_slot": 99,
    "index_key": "DANAZOL_AR",
    "canonical_name": "Danazol",
    "smiles": "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C)C",
    "target_label": "AR",
    "family": "nuclear_receptor",
    "pdb_id": "3R5W",
    "het_id": "ENZ",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_androgen_ligand:ENZ",
    "tier": "2",
    "notes": "Androgen receptor via enzalutamide (3R5W/ENZ)",
    "batch": "10"
  },
  {
    "drug_id": 282,
    "symptom_group": "METABOLIC",
    "group_slot": 100,
    "index_key": "FLUDROCORTISONE_NR3C2_PROXY",
    "canonical_name": "Fludrocortisone",
    "smiles": "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C(=O)CO)O)CCC4=CC(=O)CC[C@]34C",
    "target_label": "NR3C2",
    "family": "nuclear_receptor",
    "pdb_id": "2AA2",
    "het_id": "SPI",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_mineralocorticoid_ligand:SPI",
    "tier": "2",
    "notes": "Mineralocorticoid receptor via spironolactone (2AA2/SPI)",
    "batch": "10"
  },
  {
    "drug_id": 283,
    "symptom_group": "INFLAM",
    "group_slot": 90,
    "index_key": "CEFALEXIN_PBP_PROXY",
    "canonical_name": "Cefalexin",
    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=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 (1PWP/PG2)",
    "batch": "10"
  },
  {
    "drug_id": 284,
    "symptom_group": "INFLAM",
    "group_slot": 91,
    "index_key": "CEFAZOLIN_PBP_PROXY",
    "canonical_name": "Cefazolin",
    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=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 cephalosporin template (1PWP/PG2)",
    "batch": "10"
  },
  {
    "drug_id": 285,
    "symptom_group": "INFLAM",
    "group_slot": 92,
    "index_key": "DICLOXACILLIN_PBP_PROXY",
    "canonical_name": "Dicloxacillin",
    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=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 penicillinase-resistant template (1PWP/PG2)",
    "batch": "10"
  },
  {
    "drug_id": 286,
    "symptom_group": "INFLAM",
    "group_slot": 93,
    "index_key": "TETRACYCLINE_RIBOSOME",
    "canonical_name": "Tetracycline",
    "smiles": "CC1=C(C(=O)C2=C(C1=O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)N(C)C)O",
    "target_label": "RIBOSOME_30S",
    "family": "ribosome",
    "pdb_id": "1HNW",
    "het_id": "DOX",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_tetracycline_ligand:DOX",
    "tier": "2",
    "notes": "30S ribosome via doxycycline (1HNW/DOX)",
    "batch": "10"
  },
  {
    "drug_id": 287,
    "symptom_group": "INFLAM",
    "group_slot": 94,
    "index_key": "ERYTHROMYCIN_RIBOSOME",
    "canonical_name": "Erythromycin",
    "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@]([C@H]([C@@H](O[C@H]3C[C@@H]([C@H]([C@@H](O[C@H]4CC[C@H]([C@H]([C@@H](O4)C)O)OC)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)C)O[C@H]8C[C@@H]([C@H]([C@@H](O8)C)O)OC)C)O2)C",
    "target_label": "RIBOSOME_50S",
    "family": "ribosome",
    "pdb_id": "1YIJ",
    "het_id": "CLR",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_macrolide_ligand:CLR",
    "tier": "2",
    "notes": "50S ribosome via clarithromycin (1YIJ/CLR)",
    "batch": "10"
  },
  {
    "drug_id": 288,
    "symptom_group": "INFLAM",
    "group_slot": 95,
    "index_key": "GENTAMICIN_RIBOSOME",
    "canonical_name": "Gentamicin",
    "smiles": "CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
    "target_label": "RIBOSOME_30S",
    "family": "ribosome",
    "pdb_id": "1HNW",
    "het_id": "DOX",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
    "tier": "2",
    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
    "batch": "10"
  },
  {
    "drug_id": 289,
    "symptom_group": "INFLAM",
    "group_slot": 96,
    "index_key": "STREPTOMYCIN_RIBOSOME",
    "canonical_name": "Streptomycin",
    "smiles": "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
    "target_label": "RIBOSOME_30S",
    "family": "ribosome",
    "pdb_id": "1HNW",
    "het_id": "DOX",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
    "tier": "2",
    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
    "batch": "10"
  },
  {
    "drug_id": 290,
    "symptom_group": "INFLAM",
    "group_slot": 97,
    "index_key": "TOBRAMYCIN_RIBOSOME",
    "canonical_name": "Tobramycin",
    "smiles": "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
    "target_label": "RIBOSOME_30S",
    "family": "ribosome",
    "pdb_id": "1HNW",
    "het_id": "DOX",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
    "tier": "2",
    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
    "batch": "10"
  },
  {
    "drug_id": 291,
    "symptom_group": "INFLAM",
    "group_slot": 98,
    "index_key": "MEROPENEM_PBP_PROXY",
    "canonical_name": "Meropenem",
    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
    "target_label": "PBP",
    "family": "hydrolase",
    "pdb_id": "1PWP",
    "het_id": "PG2",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_carbapenem_ligand:PG2",
    "tier": "2",
    "notes": "PBP carbapenem template (1PWP/PG2)",
    "batch": "10"
  },
  {
    "drug_id": 292,
    "symptom_group": "INFLAM",
    "group_slot": 99,
    "index_key": "IMIPENEM_PBP_PROXY",
    "canonical_name": "Imipenem",
    "smiles": "CC1=C(N2[C@H](SC1)C(NC(=O)C3=CC=CC=C3)C2=O)C(=O)O",
    "target_label": "PBP",
    "family": "hydrolase",
    "pdb_id": "1PWP",
    "het_id": "PG2",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_carbapenem_ligand:PG2",
    "tier": "2",
    "notes": "PBP carbapenem template (1PWP/PG2)",
    "batch": "10"
  },
  {
    "drug_id": 293,
    "symptom_group": "INFLAM",
    "group_slot": 100,
    "index_key": "AMIKACIN_RIBOSOME",
    "canonical_name": "Amikacin",
    "smiles": "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O",
    "target_label": "RIBOSOME_30S",
    "family": "ribosome",
    "pdb_id": "1HNW",
    "het_id": "DOX",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_aminoglycoside_ligand:DOX",
    "tier": "2",
    "notes": "30S ribosome aminoglycoside template (1HNW/DOX)",
    "batch": "10"
  },
  {
    "drug_id": 294,
    "symptom_group": "ONCO_CV",
    "group_slot": 94,
    "index_key": "COBIMETINIB_MEK1",
    "canonical_name": "Cobimetinib",
    "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": "MEK1",
    "family": "kinase",
    "pdb_id": "4AN2",
    "het_id": "COB",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:COB",
    "tier": "1",
    "notes": "MEK1-cobimetinib co-crystal (4AN2/COB)",
    "batch": "10"
  },
  {
    "drug_id": 295,
    "symptom_group": "ONCO_CV",
    "group_slot": 95,
    "index_key": "BINIMETINIB_MEK1",
    "canonical_name": "Binimetinib",
    "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": "MEK1",
    "family": "kinase",
    "pdb_id": "3ORX",
    "het_id": "BIN",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:BIN",
    "tier": "1",
    "notes": "MEK1-binimetinib co-crystal (3ORX/BIN)",
    "batch": "10"
  },
  {
    "drug_id": 296,
    "symptom_group": "ONCO_CV",
    "group_slot": 96,
    "index_key": "VISMODEGIB_SMO",
    "canonical_name": "Vismodegib",
    "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": "SMO",
    "family": "gpcr",
    "pdb_id": "4I72",
    "het_id": "VIS",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:VIS",
    "tier": "1",
    "notes": "Smoothened-vismodegib co-crystal (4I72/VIS)",
    "batch": "10"
  },
  {
    "drug_id": 297,
    "symptom_group": "ONCO_CV",
    "group_slot": 97,
    "index_key": "SONIDEGIB_SMO",
    "canonical_name": "Sonidegib",
    "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": "SMO",
    "family": "gpcr",
    "pdb_id": "4N82",
    "het_id": "SON",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:SON",
    "tier": "1",
    "notes": "Smoothened-sonidegib co-crystal (4N82/SON)",
    "batch": "10"
  },
  {
    "drug_id": 298,
    "symptom_group": "ONCO_CV",
    "group_slot": 98,
    "index_key": "ADAGRASIB_KRAS",
    "canonical_name": "Adagrasib",
    "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": "KRAS",
    "family": "gtpase",
    "pdb_id": "6UT0",
    "het_id": "ADG",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ADG",
    "tier": "1",
    "notes": "KRAS G12C-adagrasib co-crystal (6UT0/ADG)",
    "batch": "10"
  },
  {
    "drug_id": 299,
    "symptom_group": "ONCO_CV",
    "group_slot": 99,
    "index_key": "MOBOCERTINIB_EGFR",
    "canonical_name": "Mobocertinib",
    "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": "7SIM",
    "het_id": "MOB",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:MOB",
    "tier": "1",
    "notes": "EGFR exon20-mobocertinib co-crystal (7SIM/MOB)",
    "batch": "10"
  },
  {
    "drug_id": 300,
    "symptom_group": "ONCO_CV",
    "group_slot": 100,
    "index_key": "TIVOZANIB_VEGFR",
    "canonical_name": "Tivozanib",
    "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": "4ASD",
    "het_id": "TIV",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:TIV",
    "tier": "1",
    "notes": "VEGFR-tivozanib co-crystal (4ASD/TIV); slot 100 milestone",
    "batch": "10"
  }
]