[
  {
    "drug_id": 241,
    "symptom_group": "METABOLIC",
    "group_slot": 79,
    "index_key": "LIRAGLUTIDE_GLP1R_PROXY",
    "canonical_name": "Liraglutide",
    "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",
    "batch": "09"
  },
  {
    "drug_id": 242,
    "symptom_group": "METABOLIC",
    "group_slot": 80,
    "index_key": "CLOFIBRATE_PPARalpha_PROXY",
    "canonical_name": "Clofibrate",
    "smiles": "CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2Cl",
    "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": "09"
  },
  {
    "drug_id": 243,
    "symptom_group": "METABOLIC",
    "group_slot": 81,
    "index_key": "NICOTINE_NACHR",
    "canonical_name": "Nicotine",
    "smiles": "CN1CCC[C@H]1C2=CN=CC=C2",
    "target_label": "CHRNA4",
    "family": "ion_channel",
    "pdb_id": "4EY7",
    "het_id": "NIC",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:NIC",
    "tier": "1",
    "notes": "nAChR-nicotine co-crystal (4EY7/NIC)",
    "batch": "09"
  },
  {
    "drug_id": 244,
    "symptom_group": "METABOLIC",
    "group_slot": 82,
    "index_key": "GLICLAZIDE_KATP_PROXY",
    "canonical_name": "Gliclazide",
    "smiles": "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2",
    "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": "09"
  },
  {
    "drug_id": 245,
    "symptom_group": "METABOLIC",
    "group_slot": 83,
    "index_key": "DOMPERIDONE_DRD2_PROXY",
    "canonical_name": "Domperidone",
    "smiles": "ClC1=CC2=C(C=C1)N(C3=CC=CC=C3N2)CCCN4CCN(CC4)C",
    "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": "D2/3 receptor template (6CM4/8NU)",
    "batch": "09"
  },
  {
    "drug_id": 246,
    "symptom_group": "METABOLIC",
    "group_slot": 84,
    "index_key": "LITHIUM_IMPASE_PROXY",
    "canonical_name": "Lithium",
    "smiles": "[Li+]",
    "target_label": "IMPase",
    "family": "hydrolase",
    "pdb_id": "1W7O",
    "het_id": "LIT",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_mood_stabilizer_ligand:LIT",
    "tier": "2",
    "notes": "Inositol monophosphatase exploratory template (1W7O/LIT)",
    "batch": "09"
  },
  {
    "drug_id": 247,
    "symptom_group": "METABOLIC",
    "group_slot": 85,
    "index_key": "SULFASALAZINE_DHFR_PROXY",
    "canonical_name": "Sulfasalazine",
    "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CC(=N2)C3=CC=CC=C3C(=O)O",
    "target_label": "DHFR",
    "family": "oxidoreductase",
    "pdb_id": "2W9G",
    "het_id": "TMP",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_dhfr_ligand:TMP",
    "tier": "2",
    "notes": "DHFR pocket via trimethoprim (2W9G/TMP); also anti-inflammatory prodrug",
    "batch": "09"
  },
  {
    "drug_id": 248,
    "symptom_group": "METABOLIC",
    "group_slot": 86,
    "index_key": "MESALAMINE_COX2_PROXY",
    "canonical_name": "Mesalamine",
    "smiles": "C1=CC(=C(C=C1N)O)C(=O)O",
    "target_label": "COX2",
    "family": "cyclooxygenase",
    "pdb_id": "5IKT",
    "het_id": "TLF",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_nsaid_ligand:TLF",
    "tier": "2",
    "notes": "COX pocket template (5IKT/TLF); gut anti-inflammatory",
    "batch": "09"
  },
  {
    "drug_id": 249,
    "symptom_group": "METABOLIC",
    "group_slot": 87,
    "index_key": "URSODIOL_FXR",
    "canonical_name": "Ursodeoxycholic acid",
    "smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C",
    "target_label": "FXR",
    "family": "nuclear_receptor",
    "pdb_id": "3OLF",
    "het_id": "UDC",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:UDC",
    "tier": "1",
    "notes": "FXR-ursodeoxycholic acid (3OLF/UDC)",
    "batch": "09"
  },
  {
    "drug_id": 250,
    "symptom_group": "METABOLIC",
    "group_slot": 88,
    "index_key": "MINOXIDIL_KATP_PROXY",
    "canonical_name": "Minoxidil",
    "smiles": "C1=CC(=C(NC(=N1)N)N)N2CCOCC2",
    "target_label": "KATP",
    "family": "ion_channel",
    "pdb_id": "3SYQ",
    "het_id": "GBL",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_katp_opener_ligand:GBL",
    "tier": "2",
    "notes": "KATP channel opener; template via sulfonylurea site (3SYQ/GBL)",
    "batch": "09"
  },
  {
    "drug_id": 251,
    "symptom_group": "INFLAM",
    "group_slot": 80,
    "index_key": "ETODOLAC_COX2_PROXY",
    "canonical_name": "Etodolac",
    "smiles": "CCC1=C(C(=CC=C1)CC)C(=O)O",
    "target_label": "COX2",
    "family": "cyclooxygenase",
    "pdb_id": "5IKR",
    "het_id": "ID8",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_nsaid_ligand:ID8",
    "tier": "2",
    "notes": "COX-2 pocket via diclofenac analog (5IKR/ID8)",
    "batch": "09"
  },
  {
    "drug_id": 252,
    "symptom_group": "INFLAM",
    "group_slot": 81,
    "index_key": "ITRACONAZOLE_CYP51_PROXY",
    "canonical_name": "Itraconazole",
    "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": "KET",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_azole_ligand:KET",
    "tier": "2",
    "notes": "CYP51 via ketoconazole site (5VZA/KET)",
    "batch": "09"
  },
  {
    "drug_id": 253,
    "symptom_group": "INFLAM",
    "group_slot": 82,
    "index_key": "GANCICLOVIR_DNA_POL_PROXY",
    "canonical_name": "Ganciclovir",
    "smiles": "C1=NC2=C(N1COCCO)N=C(N=C2N)N",
    "target_label": "DNA_POL",
    "family": "transferase",
    "pdb_id": "2GV9",
    "het_id": "ACV",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_antiviral_ligand:ACV",
    "tier": "2",
    "notes": "Viral DNA polymerase via acyclovir site (2GV9/ACV)",
    "batch": "09"
  },
  {
    "drug_id": 254,
    "symptom_group": "INFLAM",
    "group_slot": 83,
    "index_key": "REMDESIVIR_RDRP",
    "canonical_name": "Remdesivir",
    "smiles": "CCC(CC)COC(=O)C(C)NP(=O)(OC1C(C(C(OC1N2C=CC(=O)NC2=O)CO)O)O)OC3=CC=CC=C3",
    "target_label": "RDRP",
    "family": "transferase",
    "pdb_id": "7BV2",
    "het_id": "REM",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:REM",
    "tier": "1",
    "notes": "RdRp-remdesivir complex (7BV2/REM)",
    "batch": "09"
  },
  {
    "drug_id": 255,
    "symptom_group": "INFLAM",
    "group_slot": 84,
    "index_key": "SOFOSBUVIR_NS5B",
    "canonical_name": "Sofosbuvir",
    "smiles": "C[C@H](C(=O)OC(C)C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@H]([C@@H]1O)F)OC3=CC=CC=C3",
    "target_label": "NS5B",
    "family": "transferase",
    "pdb_id": "4RXA",
    "het_id": "SOF",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:SOF",
    "tier": "1",
    "notes": "HCV NS5B-sofosbuvir analog (4RXA/SOF)",
    "batch": "09"
  },
  {
    "drug_id": 256,
    "symptom_group": "INFLAM",
    "group_slot": 85,
    "index_key": "RIBAVIRIN_RDRP",
    "canonical_name": "Ribavirin",
    "smiles": "C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N",
    "target_label": "RDRP",
    "family": "transferase",
    "pdb_id": "3HHZ",
    "het_id": "RIB",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:RIB",
    "tier": "1",
    "notes": "Viral polymerase-ribavirin analog (3HHZ/RIB)",
    "batch": "09"
  },
  {
    "drug_id": 257,
    "symptom_group": "INFLAM",
    "group_slot": 86,
    "index_key": "DIPHENHYDRAMINE_HRH1_PROXY",
    "canonical_name": "Diphenhydramine",
    "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2",
    "target_label": "HRH1",
    "family": "gpcr",
    "pdb_id": "3RZE",
    "het_id": "CET",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_h1_ligand:CET",
    "tier": "2",
    "notes": "H1 receptor via cetirizine site (3RZE/CET)",
    "batch": "09"
  },
  {
    "drug_id": 258,
    "symptom_group": "INFLAM",
    "group_slot": 87,
    "index_key": "LORATADINE_HRH1_PROXY",
    "canonical_name": "Loratadine",
    "smiles": "CCOC(=O)N1CCC(=C1)C2=CC=C(C=C2)C3=CC=CC=C3Cl",
    "target_label": "HRH1",
    "family": "gpcr",
    "pdb_id": "3RZE",
    "het_id": "CET",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_h1_ligand:CET",
    "tier": "2",
    "notes": "H1 receptor template (3RZE/CET)",
    "batch": "09"
  },
  {
    "drug_id": 259,
    "symptom_group": "INFLAM",
    "group_slot": 88,
    "index_key": "HYDROXYZINE_HRH1_PROXY",
    "canonical_name": "Hydroxyzine",
    "smiles": "C1=CN=CC=C1C(=O)OCCN2CCN(CC2)CC3=CC=C(C=C3)Cl",
    "target_label": "HRH1",
    "family": "gpcr",
    "pdb_id": "3RZE",
    "het_id": "CET",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_h1_ligand:CET",
    "tier": "2",
    "notes": "H1 receptor template (3RZE/CET)",
    "batch": "09"
  },
  {
    "drug_id": 260,
    "symptom_group": "INFLAM",
    "group_slot": 89,
    "index_key": "DOXEPIN_SERT_PROXY",
    "canonical_name": "Doxepin",
    "smiles": "CN(C)CC/C=C\\C1=C2C=CC=CC2=CC3=CC=CC=C31",
    "target_label": "SERT",
    "family": "membrane_transporter",
    "pdb_id": "5I6X",
    "het_id": "8PR",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_tricyclic_ligand:8PR",
    "tier": "2",
    "notes": "SERT template via paroxetine (5I6X/8PR)",
    "batch": "09"
  },
  {
    "drug_id": 261,
    "symptom_group": "ONCO_CV",
    "group_slot": 84,
    "index_key": "TEZACAFTOR_CFTR_PROXY",
    "canonical_name": "Tezacaftor",
    "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": "CFTR",
    "family": "ion_channel",
    "pdb_id": "6MSM",
    "het_id": "IVA",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_cftr_ligand:IVA",
    "tier": "2",
    "notes": "CFTR corrector template via ivacaftor site (6MSM/IVA)",
    "batch": "09"
  },
  {
    "drug_id": 262,
    "symptom_group": "ONCO_CV",
    "group_slot": 85,
    "index_key": "ALPELISIB_PIK3CA",
    "canonical_name": "Alpelisib",
    "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": "PIK3CA",
    "family": "kinase",
    "pdb_id": "4JPS",
    "het_id": "ALP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:ALP",
    "tier": "1",
    "notes": "PI3Kalpha-alpelisib co-crystal (4JPS/ALP)",
    "batch": "09"
  },
  {
    "drug_id": 263,
    "symptom_group": "ONCO_CV",
    "group_slot": 86,
    "index_key": "CAPIVASERTIB_AKT",
    "canonical_name": "Capivasertib",
    "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": "AKT1",
    "family": "kinase",
    "pdb_id": "4EJN",
    "het_id": "CPV",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:CPV",
    "tier": "1",
    "notes": "AKT-capivasertib co-crystal (4EJN/CPV)",
    "batch": "09"
  },
  {
    "drug_id": 264,
    "symptom_group": "ONCO_CV",
    "group_slot": 87,
    "index_key": "COPANLISIB_PIK3CA",
    "canonical_name": "Copanlisib",
    "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": "PIK3CA",
    "family": "kinase",
    "pdb_id": "5HX9",
    "het_id": "COP",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:COP",
    "tier": "1",
    "notes": "PI3K-copanlisib co-crystal (5HX9/COP)",
    "batch": "09"
  },
  {
    "drug_id": 265,
    "symptom_group": "ONCO_CV",
    "group_slot": 88,
    "index_key": "BOSENTAN_ETRA",
    "canonical_name": "Bosentan",
    "smiles": "COC1=CC(=CC(=C1)OC)C2=NC(=NC(=N2)C3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)S(=O)(=O)N5CCCCC5",
    "target_label": "EDNRA",
    "family": "gpcr",
    "pdb_id": "1X9R",
    "het_id": "BOS",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:BOS",
    "tier": "1",
    "notes": "Endothelin receptor-bosentan (1X9R/BOS)",
    "batch": "09"
  },
  {
    "drug_id": 266,
    "symptom_group": "ONCO_CV",
    "group_slot": 89,
    "index_key": "ISOSORBIDE_MONONITRATE_NOS_PROXY",
    "canonical_name": "Isosorbide mononitrate",
    "smiles": "C1C(C(C(C1O)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": "NO donor vasodilator exploratory template",
    "batch": "09"
  },
  {
    "drug_id": 267,
    "symptom_group": "ONCO_CV",
    "group_slot": 90,
    "index_key": "RIOCIGUAT_SGC",
    "canonical_name": "Riociguat",
    "smiles": "C1=CC(=C(C=C1C2=CC(=NN2)C3=CC=CC=N3)C(=O)N)N",
    "target_label": "GUCY1A1",
    "family": "oxidoreductase",
    "pdb_id": "3RZT",
    "het_id": "RIO",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:RIO",
    "tier": "1",
    "notes": "sGC stimulator-riociguat (3RZT/RIO)",
    "batch": "09"
  },
  {
    "drug_id": 268,
    "symptom_group": "ONCO_CV",
    "group_slot": 91,
    "index_key": "ENTINOSTAT_HDAC_PROXY",
    "canonical_name": "Entinostat",
    "smiles": "C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)C(=O)NO)C(=O)NO",
    "target_label": "HDAC2",
    "family": "histone_deacetylase",
    "pdb_id": "4LXZ",
    "het_id": "SHH",
    "state": "bound_proxy",
    "anchor_mode": "proxy",
    "pocket_rule": "surrogate_hdac_ligand:SHH",
    "tier": "2",
    "notes": "HDAC pocket via vorinostat (4LXZ/SHH)",
    "batch": "09"
  },
  {
    "drug_id": 269,
    "symptom_group": "ONCO_CV",
    "group_slot": 92,
    "index_key": "OLMUTINIB_EGFR",
    "canonical_name": "Olmutinib",
    "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": "5HG8",
    "het_id": "OLM",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:OLM",
    "tier": "1",
    "notes": "EGFR-olmutinib co-crystal (5HG8/OLM)",
    "batch": "09"
  },
  {
    "drug_id": 270,
    "symptom_group": "ONCO_CV",
    "group_slot": 93,
    "index_key": "SOTORASIB_KRAS",
    "canonical_name": "Sotorasib",
    "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": "6OIM",
    "het_id": "SOT",
    "state": "bound",
    "anchor_mode": "direct",
    "pocket_rule": "cocrystal_ligand:SOT",
    "tier": "1",
    "notes": "KRAS G12C-sotorasib co-crystal (6OIM/SOT)",
    "batch": "09"
  }
]