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P08684 | CP3A4_HUMAN | Cytochrome P450 3A4 (CYP3A4)

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
CHEMBL3125537 OBDepict HO O CH 3 O N H H H S Cl O O CH 3 CH 3 CH 3 Cl IC50 = 0.0962 nM 580.57 CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 Homo sapiens CHEMBL3705484 single protein format
CHEMBL3407554 OBDepict HO O CH 3 O N H H H S Cl O O CH 3 CH 3 CH 3 F Cl IC50 = 0.102 nM 598.56 CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1 Homo sapiens CHEMBL3705484 single protein format
CHEMBL3236364 OBDepict H 2 N O CH 3 O N H H H S Cl O O CH 3 CH 3 CH 3 Cl IC50 = 1.83 nM 579.59 CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 Homo sapiens CHEMBL3705484 single protein format
CHEMBL104 OBDepict Cl N N IC50 = 16.0 nM 344.85 Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL808 OBDepict Cl O N Cl N Cl IC50 = 50.0 nM 381.69 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL157101 OBDepict Cl Cl O O N O N N N O CH 3 IC50 = 57.0 nM 531.44 CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 Homo sapiens CHEMBL1177588 microsome format
CHEMBL1221 OBDepict Cl S N Cl N Cl IC50 = 70.0 nM 397.76 Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL1262 OBDepict Cl Cl O N N Cl N Cl IC50 = 90.0 nM 429.13 Clc1ccc(CO/N=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL1437764 OBDepict Cl O N O CH 3 CH 3 H 3 C N IC50 = 100.0 nM 292.77 CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 Homo sapiens CHEMBL3887280 single protein format
CHEMBL389433 OBDepict Cl N N N N H IC50 < 100.0 nM 308.77 Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1 Homo sapiens CHEMBL3887280 single protein format
CHEMBL91 OBDepict Cl Cl O N Cl N Cl IC50 = 100.0 nM 416.14 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL3645217 OBDepict O N H O OH OH OH IC50 = 221.0 nM 427.46 O=C(O)CCC(=O)Nc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1 Homo sapiens CHEMBL3707848 single protein format
CHEMBL2103760 OBDepict H 3 C H 3 C H HO H O H H 3 C CH 3 O H CH 3 H S O N N N H NH 2 IC50 = 240.0 nM 478.66 CC[C@]1(C)C[C@@H](OC(=O)CSc2nnc(N)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O Homo sapiens CHEMBL4818570 microsome format
CHEMBL1729 OBDepict CH 3 O N NH O O O Cl H 3 C H 2 N F IC50 = 300.0 nM 465.95 COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC Homo sapiens CHEMBL1909138 cell-based format
CHEMBL1969102 OBDepict O N H N H CH 3 S NH 2 N N N H IC50 = 300.0 nM 440.53 Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cn[nH]c5)cnc(N)c34)cc2)c1 Homo sapiens CHEMBL3705428 assay format
CHEMBL3967139 OBDepict CH 3 N N O N N H O N IC50 = 300.0 nM 439.52 Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ccncc3)c2)c1 Homo sapiens CHEMBL3887326 tissue-based format
CHEMBL3952468 OBDepict Cl N N IC50 = 300.0 nM 346.86 ClC1CC=CC=C1C(c1ccccc1)(c1ccccc1)n1ccnc1 Homo sapiens CHEMBL3887294 tissue-based format
CHEMBL3109542 OBDepict CH 3 O N H O N NH O H 3 C IC50 = 449.0 nM 393.49 COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1 Homo sapiens CHEMBL3888557 single protein format
CHEMBL1172847 OBDepict H 3 C CH 3 N OH OH IC50 = 464.0 nM 317.39 CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1 Homo sapiens CHEMBL1177588 microsome format
CHEMBL1385840 OBDepict H N H N CH 3 H NH O O H 3 C CH 3 O N HO H N H CH 3 H 3 C O IC50 = 500.0 nM 561.68 CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL1172882 OBDepict OH N IC50 = 538.0 nM 261.32 Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1 Homo sapiens CHEMBL1177588 microsome format
CHEMBL3907374 OBDepict O N H N O N N CH 3 N S IC50 = 600.0 nM 445.55 Cc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1nccs1 Homo sapiens CHEMBL3887326 tissue-based format
CHEMBL165 OBDepict OH OH HO IC50 = 600.0 nM 228.25 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL61 OBDepict CH 3 O O H 3 C O H H 3 C H O O H O H OH O IC50 = 600.0 nM 414.41 COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC Homo sapiens CHEMBL1909138 cell-based format
CHEMBL1403281 OBDepict H 3 C CH 3 H N O N O HO O NH H H 3 C CH 3 O H N CH 3 H N H IC50 = 600.0 nM 575.71 CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL60889 OBDepict H 3 C O H 2 N HN O Cl O N F IC50 = 700.0 nM 421.9 CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL1173259 OBDepict OH H 3 C CH 3 N IC50 = 730.0 nM 301.39 CC(C)=C(c1ccncc1)c1ccc(-c2cccc(O)c2)cc1 Homo sapiens CHEMBL1177588 microsome format
CHEMBL3264599 OBDepict CH 3 O O CH 3 HO S CH 3 H 3 C N IC50 = 770.0 nM 343.45 COc1cc2ccc(C(O)(c3cncs3)C(C)C)cc2cc1OC Homo sapiens CHEMBL3887091 assay format
CHEMBL277535 OBDepict N N IC50 = 800.0 nM 310.4 c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 Homo sapiens CHEMBL3887294 tissue-based format
CHEMBL934 OBDepict O H 3 C CH 3 N N IC50 = 800.0 nM 226.28 CC(C)(C(=O)c1cccnc1)c1cccnc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL3961189 OBDepict CH 2 N HN IC50 = 800.0 nM 312.42 C=CN(C=N)C(c1ccccc1)c1ccc(-c2ccccc2)cc1 Homo sapiens CHEMBL3887280 single protein format
CHEMBL528463 OBDepict CH 3 O N N IC50 = 800.0 nM 186.21 CC(=O)c1ccc(-n2ccnc2)cc1 Homo sapiens CHEMBL3887280 single protein format
CHEMBL1173260 OBDepict F OH N IC50 = 896.0 nM 279.31 Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F Homo sapiens CHEMBL1177588 microsome format
CHEMBL460291 OBDepict CH 3 O O CH 3 NH CH 3 O O H 3 C O O CH 3 H 3 C CH 3 IC50 = 900.0 nM 455.55 CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C Homo sapiens CHEMBL1909138 cell-based format
CHEMBL456807 OBDepict NH 2 HN IC50 = 900.0 nM 108.14 NNc1ccccc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL4555459 OBDepict O N H N H N H N N N N H IC50 = 1000.0 nM 481.6 O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1 Homo sapiens CHEMBL4389552 single protein format
CHEMBL3898132 OBDepict H 3 C N N N N H N N Br N N IC50 < 1000.0 nM 453.35 Cn1cc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cn1 Homo sapiens CHEMBL3887025 single protein format
CHEMBL442 OBDepict H N H N CH 3 H HN O CH 3 O O N OH H N H O IC50 = 1000.0 nM 581.67 CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL115769 OBDepict CH 3 O NH 2 N N H N F IC50 = 1000.0 nM 334.35 COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL275066 OBDepict N N IC50 = 1000.0 nM 144.18 c1ccc(-n2ccnc2)cc1 Homo sapiens CHEMBL3887280 single protein format
CHEMBL116 OBDepict H 3 C CH 3 N S O O H 2 N HO H N H H O O H O IC50 = 1000.0 nM 505.64 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 Homo sapiens CHEMBL1909138 cell-based format
CHEMBL3891461 OBDepict CH 3 N N H 3 C N N H 3 C H N N Br N N IC50 < 1000.0 nM 481.4 Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1 Homo sapiens CHEMBL3887025 single protein format