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P10635 | CP2D6_HUMAN | Cytochrome P450 2D6 (CYP2D6)

3D structures mapped by conservation among orthologs

[ Domain: "Cytochrome P450" // p450 ]

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[ Domain: pdbs with more than 2 multi-domains ]

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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
CHEMBL3898132 OBDepict H 3 C N N N N H N N Br N N IC50 = 5.5 nM 453.35 Cn1cc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cn1 Homo sapiens CHEMBL3889071 single protein format
CHEMBL1294 OBDepict H 2 C H N H H HO H N O H 3 C IC50 = 8.1 nM 324.42 C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 Homo sapiens CHEMBL4707441 single protein format
CHEMBL3923804 OBDepict CH 2 H N HO H N O CH 3 IC50 = 9.0 nM 324.42 C=C[C@H]1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12 Homo sapiens CHEMBL3887122 single protein format
CHEMBL157138 OBDepict H 3 C N N H O H 3 C H N CH 3 H N H IC50 = 16.0 nM 338.46 CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 Homo sapiens CHEMBL1909136 cell-based 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 CHEMBL3889071 single protein format
CHEMBL3942279 OBDepict F O F N N H O N F N O H H 2 N S H CH 3 IC50 < 30.0 nM 467.47 C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CO1 Homo sapiens CHEMBL3887162 single protein format
CHEMBL3904953 OBDepict F O F N NH O F N O H NH 2 S H F F F IC50 < 30.0 nM 520.46 NC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)CO[C@@H](C(F)(F)F)C[C@H]2CS1 Homo sapiens CHEMBL3887162 single protein format
CHEMBL2207501 OBDepict H 3 C N N CH 3 N N H N N Cl N N N O CH 3 IC50 = 30.0 nM 427.9 Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1 Homo sapiens CHEMBL3889071 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 CHEMBL3889071 single protein format
CHEMBL3983509 OBDepict Cl N N H O F N O H NH 2 S H CH 3 IC50 < 30.0 nM 434.92 C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CO1 Homo sapiens CHEMBL3887162 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 CHEMBL3889071 single protein format
CHEMBL1201284 OBDepict F F F NH H 3 C H IC50 = 50.0 nM 357.42 C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 Homo sapiens CHEMBL3889198 assay format
CHEMBL3973534 OBDepict NH 2 S N H O F HN O N O F F IC50 = 65.0 nM 452.46 NC1=N[C@@]2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)COCC[C@H]2CS1 Homo sapiens CHEMBL3887162 single protein format
CHEMBL1729 OBDepict CH 3 O N NH O O O Cl H 3 C H 2 N F IC50 = 70.0 nM 465.95 COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1754 OBDepict H 3 C N O N O IC50 = 100.0 nM 378.52 CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1909072 OBDepict Cl N S N O NH 2 IC50 = 100.0 nM 401.96 NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL253376 OBDepict Br Br N NH 2 CH 3 IC50 = 195.8 nM 376.14 CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1201193 OBDepict H 3 C N H N H O H 3 C CH 3 IC50 = 196.4 nM 288.44 CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C Homo sapiens CHEMBL1909136 cell-based format
CHEMBL115769 OBDepict CH 3 O NH 2 N N H N F IC50 = 200.0 nM 334.35 COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL822 OBDepict CH 3 N H 3 C CH 3 H 3 C IC50 = 200.0 nM 291.44 CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1201356 OBDepict CH 3 HN H OH O H N CH 3 H N H IC50 = 200.0 nM 339.44 CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL94 OBDepict CH 3 HN O O N CH 3 CH 3 H N H 3 C IC50 = 200.0 nM 275.35 CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C Homo sapiens CHEMBL1909136 cell-based format
CHEMBL531 OBDepict CH 3 S H N H H CH 3 N H IC50 = 200.0 nM 314.5 CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL762 OBDepict CH 3 CH 3 OH H 3 C H 3 C CH 3 N H N IC50 = 200.0 nM 260.38 Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL19215 OBDepict O O N H H N CH 3 H H N CH 3 IC50 = 200.0 nM 403.53 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL2107687 OBDepict CH 3 H 3 C O O + N CH 3 H 3 C H 3 C _ Br IC50 = 248.5 nM 386.37 CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-] Homo sapiens CHEMBL1909136 cell-based format
CHEMBL95 OBDepict NH 2 N IC50 = 300.0 nM 198.27 Nc1c2c(nc3ccccc13)CCCC2 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL564 OBDepict CH 3 N CH 3 N S IC50 = 300.0 nM 284.43 CN(C)CCCN1c2ccccc2Sc2ccccc21 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL728 OBDepict CH 3 N N N S Cl IC50 = 300.0 nM 373.95 CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL990 OBDepict H 3 C N H 3 C H 3 C CH 3 IC50 = 300.0 nM 317.48 CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL511 OBDepict CH 3 O N N N CH 3 H 3 C IC50 = 300.0 nM 285.39 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL936 OBDepict HO N IC50 = 326.3 nM 309.45 OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1200396 OBDepict CH 3 N N H O CH 3 H 3 C ClH IC50 = 400.0 nM 324.9 CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl Homo sapiens CHEMBL1909136 cell-based format
CHEMBL808 OBDepict Cl O N Cl N Cl IC50 = 400.0 nM 381.69 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL900 OBDepict CH 3 N H 3 C O CH 3 IC50 = 400.0 nM 269.39 Cc1ccccc1C(OCCN(C)C)c1ccccc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1909073 OBDepict H 3 C + N O O OH _ Br IC50 = 521.0 nM 448.4 CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-] Homo sapiens CHEMBL1909136 cell-based format
CHEMBL153479 OBDepict Br Br NH H 2 N H H HO IC50 = 557.4 nM 378.11 Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL41 OBDepict CH 3 HN O F F F IC50 = 700.0 nM 309.33 CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL3920491 OBDepict H 3 C O NH N O CH 3 CH 3 IC50 = 700.0 nM 334.5 CCCCOc1cccc(CCNCC(=O)N(CCC)CCC)c1 Homo sapiens CHEMBL3889052 single protein format
CHEMBL1221512 OBDepict SH NH 2 H N H H H 3 C H O CH 3 H HN O H O O S CH 3 H 3 C O O CH 3 IC50 = 700.0 nM 559.8 CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS Homo sapiens CHEMBL1909136 cell-based format
CHEMBL429 OBDepict H 3 C NH OH OH O NH 2 IC50 = 800.0 nM 328.41 CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL86 OBDepict CH 3 N H 3 C N H O O Cl CH 3 H 2 N IC50 = 800.0 nM 299.8 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1221 OBDepict Cl S N Cl N Cl IC50 = 800.0 nM 397.76 Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL64894 OBDepict CH 3 + N CH 3 N N CH 3 H 3 C H 3 C CH 3 _ Cl IC50 = 824.4 nM 407.99 CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] Homo sapiens CHEMBL1909136 cell-based format
CHEMBL3948996 OBDepict CH 3 O N H N O CH 3 H 3 C IC50 = 900.0 nM 306.45 CCCCCCOc1cccc(CCNCC(=O)N(C)C)c1 Homo sapiens CHEMBL3889052 single protein format
CHEMBL75880 OBDepict N H IC50 = 940.8 nM 277.5 C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL490 OBDepict F H H HN O O O IC50 = 1000.0 nM 329.37 Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL118 OBDepict H 3 C N N F F F S O O NH 2 IC50 = 1000.0 nM 381.38 Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1262 OBDepict Cl Cl O N N Cl N Cl IC50 = 1000.0 nM 429.13 Clc1ccc(CO/N=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL445 OBDepict CH 3 N H IC50 = 1000.0 nM 263.38 CNCCC=C1c2ccccc2CCc2ccccc21 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL2105617 OBDepict H 3 C OH N H OH N CH 3 IC50 = 1000.0 nM 326.44 CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O Homo sapiens CHEMBL1909136 cell-based format
CHEMBL91 OBDepict Cl Cl O N Cl N Cl IC50 = 1000.0 nM 416.14 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL1089 OBDepict NH 2 N H IC50 = 1000.0 nM 136.2 NNCCc1ccccc1 Homo sapiens CHEMBL1909136 cell-based format
CHEMBL19019 OBDepict O H O HO H N OH IC50 = 1000.0 nM 341.41 O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 Homo sapiens CHEMBL1909136 cell-based format