| [ | |
| { | |
| "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" | |
| } | |
| ] | |