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P11509 | CP2A6_HUMAN | Cytochrome P450 2A6 (CYP2A6)

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 Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL1770735 OBDepict H 2 N S Ki = 10.0 nM 163.24 NCc1cc2ccccc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3640770 OBDepict CH 3 O N IC50 = 20.0 nM 177.25 CCC1CCC(c2cccnc2)O1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL359657 OBDepict NH 2 S N Ki = 20.0 nM 190.27 NCc1ccc(-c2cccnc2)s1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL180270 OBDepict CH 3 N CH 3 N Ki = 40.0 nM 160.22 CN(C)CC#Cc1cccnc1 Homo sapiens CHEMBL4422408 microsome format
CHEMBL178090 OBDepict NH 2 O N Ki = 40.0 nM 174.2 NCc1ccc(-c2cccnc2)o1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358193 OBDepict O S N Ki = 60.0 nM 163.2 O=Cc1cc2ccncc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358223 OBDepict O N H Ki = 70.0 nM 145.16 O=Cc1ccc2[nH]ccc2c1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358215 OBDepict O O Ki = 70.0 nM 146.14 O=Cc1ccc2occc2c1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358192 OBDepict O S N Ki = 70.0 nM 163.2 O=Cc1cc2cnccc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL360541 OBDepict NH 2 N Ki = 90.0 nM 132.17 NCC#Cc1cccnc1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358194 OBDepict NH 2 S Cl Ki = 90.0 nM 197.69 NCc1csc2ccc(Cl)cc12 Homo sapiens CHEMBL3390302 single protein format
CHEMBL179669 OBDepict H 3 C S N Ki = 100.0 nM 175.26 Cc1ccsc1-c1cccnc1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL1770735 OBDepict H 2 N S IC50 = 100.0 nM 163.24 NCc1cc2ccccc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL359657 OBDepict NH 2 S N IC50 = 160.0 nM 190.27 NCc1ccc(-c2cccnc2)s1 Homo sapiens CHEMBL3706122 assay format
CHEMBL441367 OBDepict Cl N N IC50 = 160.0 nM 192.65 Clc1ccc(Cn2ccnc2)cc1 Homo sapiens CHEMBL3706122 assay format
CHEMBL3640760 OBDepict CH 3 N S Ki = 170.0 nM 175.26 Cc1cncc(-c2ccsc2)c1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL369285 OBDepict H 3 C NH S N Ki = 180.0 nM 204.3 CNCc1ccc(-c2cccnc2)s1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358216 OBDepict N O Ki = 200.0 nM 143.14 N#Cc1ccc2occc2c1 Homo sapiens CHEMBL3390307 single protein format
CHEMBL178090 OBDepict NH 2 O N IC50 = 200.0 nM 174.2 NCc1ccc(-c2cccnc2)o1 Homo sapiens CHEMBL3706122 assay format
CHEMBL179669 OBDepict H 3 C S N IC50 = 200.0 nM 175.26 Cc1ccsc1-c1cccnc1 Homo sapiens CHEMBL3706122 assay format
CHEMBL179621 OBDepict F N S CH 3 Ki = 210.0 nM 193.25 Cc1ccsc1-c1ccc(F)nc1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL361153 OBDepict N S Ki = 220.0 nM 161.23 c1cncc(-c2ccsc2)c1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL178780 OBDepict N N N Ki = 230.0 nM 235.29 c1ccc(Cn2cnc(-c3cccnc3)c2)cc1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL178534 OBDepict HO N S N Ki = 240.0 nM 204.25 O/N=C/c1ccc(-c2cccnc2)s1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL178516 OBDepict H N N N Ki = 250.0 nM 145.16 c1cncc(-c2c[nH]cn2)c1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL368883 OBDepict H 3 C N N N Ki = 250.0 nM 159.19 Cc1nccn1-c1cccnc1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL178938 OBDepict H 3 C NH O N Ki = 280.0 nM 188.23 CNCc1ccc(-c2cccnc2)o1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358192 OBDepict O S N IC50 = 300.0 nM 163.2 O=Cc1cc2cnccc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3640764 OBDepict NH 2 O N IC50 = 330.0 nM 178.24 NCC1CCC(c2cccnc2)O1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL4443442 OBDepict NH 2 H O H N IC50 = 330.0 nM 178.24 NC[C@@H]1CC[C@@H](c2cccnc2)O1 Homo sapiens CHEMBL4422404 microsome format
CHEMBL179477 OBDepict N N N IC50 = 360.0 nM 145.16 c1cncc(-n2ccnc2)c1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL178781 OBDepict CH 3 N N N IC50 = 360.0 nM 159.19 Cc1cn(-c2cccnc2)cn1 Homo sapiens CHEMBL4422404 microsome format
CHEMBL3640765 OBDepict Br O N IC50 = 360.0 nM 242.12 BrCC1CCC(c2cccnc2)O1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL3358207 OBDepict O S N IC50 = 400.0 nM 163.2 O=Cc1cc2cccnc2s1 Homo sapiens CHEMBL3390303 single protein format
CHEMBL3358223 OBDepict O N H IC50 = 400.0 nM 145.16 O=Cc1ccc2[nH]ccc2c1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358193 OBDepict O S N IC50 = 400.0 nM 163.2 O=Cc1cc2ccncc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358194 OBDepict NH 2 S Cl IC50 = 400.0 nM 197.69 NCc1csc2ccc(Cl)cc12 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358215 OBDepict O O IC50 = 400.0 nM 146.14 O=Cc1ccc2occc2c1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358204 OBDepict O S Br IC50 = 500.0 nM 241.11 O=Cc1csc2ccc(Br)cc12 Homo sapiens CHEMBL3390303 single protein format
CHEMBL3358195 OBDepict H 3 C NH S IC50 = 500.0 nM 177.27 CNCc1cc2ccccc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358199 OBDepict CH 3 N H 3 C S N Ki = 500.0 nM 192.29 CN(C)Cc1cc2cnccc2s1 Homo sapiens CHEMBL3390305 single protein format
CHEMBL360541 OBDepict NH 2 N IC50 = 514.0 nM 132.17 NCC#Cc1cccnc1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL361364 OBDepict CH 3 N N N Ki = 520.0 nM 173.22 CCn1cnc(-c2cccnc2)c1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3640762 OBDepict NH 2 S N Ki = 590.0 nM 176.24 Nc1ccc(-c2cccnc2)s1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358216 OBDepict N O IC50 = 600.0 nM 143.14 N#Cc1ccc2occc2c1 Homo sapiens CHEMBL3390303 single protein format
CHEMBL385008 OBDepict H 2 N N H N N IC50 = 600.0 nM 174.21 NCc1cc(-c2cccnc2)n[nH]1 Homo sapiens CHEMBL3706122 assay format
CHEMBL179477 OBDepict N N N Ki = 620.0 nM 145.16 c1cncc(-n2ccnc2)c1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358224 OBDepict O N H 3 C IC50 = 680.0 nM 159.19 Cn1ccc2cc(C=O)ccc21 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358196 OBDepict NH 2 S Br IC50 = 700.0 nM 242.14 NCc1csc2ccc(Br)cc12 Homo sapiens CHEMBL3390302 single protein format
CHEMBL178547 OBDepict HO N O N Ki = 710.0 nM 188.19 O/N=C/c1ccc(-c2cccnc2)o1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL360999 OBDepict CH 3 N N N IC50 = 748.0 nM 159.19 Cn1cnc(-c2cccnc2)c1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL179398 OBDepict O S N Ki = 790.0 nM 189.24 O=Cc1ccc(-c2cccnc2)s1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL217125 OBDepict NH 2 O N N IC50 = 800.0 nM 175.19 NCc1cc(-c2cccnc2)no1 Homo sapiens CHEMBL3706122 assay format
CHEMBL3358202 OBDepict O S IC50 = 800.0 nM 162.21 O=Cc1cc2ccccc2s1 Homo sapiens CHEMBL3390303 single protein format
CHEMBL3358201 OBDepict H 3 C NH S N Ki = 800.0 nM 178.26 CNCc1cc2cccnc2s1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3358196 OBDepict NH 2 S Br Ki = 800.0 nM 242.14 NCc1csc2ccc(Br)cc12 Homo sapiens CHEMBL3390306 single protein format
CHEMBL149808 OBDepict CH 3 NH N Ki = 890.0 nM 146.19 CNCC#Cc1cccnc1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3358197 OBDepict O S IC50 = 900.0 nM 162.21 O=Cc1ccc2sccc2c1 Homo sapiens CHEMBL3390302 single protein format
CHEMBL3989843 OBDepict H H NH 2 H H NH 2 IC50 = 970.0 nM 266.39 N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL1179 OBDepict H H NH 2 IC50 = 970.0 nM 133.19 N[C@@H]1C[C@H]1c1ccccc1 Homo sapiens CHEMBL4422401 assay format
CHEMBL179005 OBDepict F N S Ki = 970.0 nM 179.22 Fc1ccc(-c2ccsc2)cn1 Homo sapiens CHEMBL4422431 cell-based format
CHEMBL3640760 OBDepict CH 3 N S IC50 = 1000.0 nM 175.26 Cc1cncc(-c2ccsc2)c1 Homo sapiens CHEMBL3705713 single protein format
CHEMBL3358198 OBDepict H 2 N S N IC50 = 1000.0 nM 164.23 NCc1cc2cnccc2s1 Homo sapiens CHEMBL3390302 single protein format