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