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P33261 | CP2CJ_HUMAN | Cytochrome P450 2C19 (CYP2C19)

3D structures mapped by conservation among orthologs

[ Domain: "Cytochrome P450" // p450 ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL112532 OBDepict CH 3 O N N IC50 = 7.0 nM 216.28 CCCCOc1ccc(-n2ccnc2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL104 OBDepict Cl N N IC50 = 16.0 nM 344.85 Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL998 OBDepict CH 3 O N O N Cl IC50 = 16.0 nM 382.89 CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1221 OBDepict Cl S N Cl N Cl IC50 = 16.0 nM 397.76 Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL91 OBDepict Cl Cl O N Cl N Cl IC50 = 16.0 nM 416.14 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL3898132 OBDepict H 3 C N N N N H N N Br N N IC50 = 30.0 nM 453.35 Cn1cc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cn1 Homo sapiens CHEMBL3889070 single protein format
CHEMBL3891461 OBDepict CH 3 N N H 3 C N N H 3 C H N N Br N N IC50 = 30.0 nM 481.4 Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1 Homo sapiens CHEMBL3889070 single protein format
CHEMBL2207503 OBDepict Cl N N Cl N N N H N CH 3 N H 3 C IC50 = 30.0 nM 456.38 Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1 Homo sapiens CHEMBL3889070 single protein format
CHEMBL2207500 OBDepict CH 3 N N H 3 C N N H N N Cl N N N O IC50 = 30.0 nM 413.87 Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1 Homo sapiens CHEMBL3889070 single protein format
CHEMBL1262 OBDepict Cl Cl O N N Cl N Cl IC50 = 40.0 nM 429.13 Clc1ccc(CO/N=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL808 OBDepict Cl O N Cl N Cl IC50 = 40.0 nM 381.69 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL151280 OBDepict H 3 C O N IC50 < 46.0 nM 227.31 CCCCOc1ccc(-c2ccncc2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL358216 OBDepict CH 3 O O N IC50 < 46.0 nM 217.27 CCCCOc1ccc(-c2cnco2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL358880 OBDepict CH 3 O N N H 3 C IC50 < 46.0 nM 230.31 CCCCOc1ccc(-n2cncc2C)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL151354 OBDepict CH 3 O S N IC50 < 46.0 nM 233.34 CCCCOc1ccc(-c2ccns2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL2079587 OBDepict H N N CH 3 H H H H CH 3 CH 3 HO IC50 = 48.0 nM 328.5 C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O Homo sapiens CHEMBL1909134 cell-based format
CHEMBL345544 OBDepict CH 3 O N N N IC50 = 68.0 nM 217.27 CCCCOc1ccc(-n2cncn2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL1909048 OBDepict Cl N O IC50 = 200.0 nM 313.83 O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL348263 OBDepict H 3 C O HN N OH IC50 = 270.0 nM 208.26 CCCCOc1ccc(N/C=NO)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL267865 OBDepict H 3 C CH 3 N NH HO IC50 = 272.0 nM 206.29 CCCCc1ccc(/N=C/NO)c(C)c1 Homo sapiens CHEMBL664322 single protein format
CHEMBL150278 OBDepict CH 3 O N N N N H IC50 = 316.0 nM 218.26 CCCCOc1ccc(-c2nn[nH]n2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL480 OBDepict CH 3 O N + S _ O F F F N N H IC50 = 336.7 nM 369.37 Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL151207 OBDepict CH 3 O N N H 3 C IC50 = 360.0 nM 230.31 CCCCOc1ccc(-n2cnc(C)c2)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL3645528 OBDepict Br N CH 3 H O O HO CH 3 CH 3 IC50 < 400.0 nM 432.36 C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O Homo sapiens CHEMBL3705156 single protein format
CHEMBL1909051 OBDepict O N F F F IC50 = 400.0 nM 347.38 O=C(c1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL3645526 OBDepict F O N O HO H 3 C CH 3 CH 3 H Br IC50 < 400.0 nM 450.35 C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O Homo sapiens CHEMBL3705156 single protein format
CHEMBL364713 OBDepict CH 3 O O H 3 C O O H H N CH 3 O H 3 C O O IC50 = 400.3 nM 413.43 COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C Homo sapiens CHEMBL1909134 cell-based format
CHEMBL151038 OBDepict CH 3 O O N H 3 C IC50 = 480.0 nM 231.29 CCCCOc1ccc(-c2oncc2C)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL437002 OBDepict F N O IC50 = 500.0 nM 297.37 O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1909050 OBDepict CH 3 N O IC50 = 600.0 nM 293.41 Cc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1231 OBDepict H 3 C N CH 3 O O HO IC50 = 600.0 nM 357.49 CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1626 OBDepict Cl O CH 3 H N CH 3 IC50 = 600.0 nM 343.9 CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL833 OBDepict Cl N S IC50 = 667.8 nM 263.79 Clc1ccccc1CN1CCc2sccc2C1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1650658 OBDepict HO OH N H S O O CH 3 IC50 = 680.0 nM 405.48 CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1 Homo sapiens CHEMBL3707766 single protein format
CHEMBL19224 OBDepict CH 3 O O CH 3 N O CH 3 O CH 3 IC50 = 762.0 nM 339.39 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC Homo sapiens CHEMBL1909134 cell-based format
CHEMBL358214 OBDepict CH 3 O N H 3 C N IC50 = 770.0 nM 230.31 CCCCOc1ccc(-n2ccnc2C)cc1 Homo sapiens CHEMBL664322 single protein format
CHEMBL252556 OBDepict OH CH 3 O O O O CH 3 CH 3 IC50 = 800.0 nM 338.44 COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1201146 OBDepict CH O CH 3 O CH 3 H H H H O IC50 = 800.0 nM 340.46 C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1909049 OBDepict CH 3 O N O IC50 = 800.0 nM 309.41 COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1089 OBDepict NH 2 N H IC50 = 800.0 nM 136.2 NNCCc1ccccc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL10 OBDepict F N N H N + S H 3 C _ O IC50 = 800.0 nM 377.44 C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL3645217 OBDepict O N H O OH OH OH IC50 = 880.0 nM 427.46 O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1 Homo sapiens CHEMBL3707766 single protein format
CHEMBL177756 OBDepict OH O O O OH IC50 = 907.4 nM 332.31 O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL63560 OBDepict N F F F N H O OH H 3 C S O O F IC50 = 1000.0 nM 430.38 C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL809 OBDepict H 3 C N H H H Cl Cl IC50 = 1000.0 nM 306.24 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL710 OBDepict O N H H CH 3 H H H CH 3 H N H O H 3 C H 3 C H 3 C IC50 = 1000.0 nM 372.55 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C Homo sapiens CHEMBL1909134 cell-based format
CHEMBL1200604 OBDepict CH 3 N O HO N IC50 = 1000.0 nM 284.36 CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 Homo sapiens CHEMBL1909134 cell-based format
CHEMBL60889 OBDepict H 3 C O H 2 N HN O Cl O N F IC50 = 1000.0 nM 421.9 CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 Homo sapiens CHEMBL1909134 cell-based format