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