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