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PubMed code 21838328

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 0.300n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 0.350n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353582
PNG
(CHEMBL1831083)
Show SMILES CCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C26H27N3O2/c1-4-31-25(30)26(2,3)24(29-16-15-27-18-29)20-10-12-22(13-11-20)28-23-14-9-19-7-5-6-8-21(19)17-23/h5-18,24,28H,4H2,1-3H3
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n/an/a 0.350n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353574
PNG
(CHEMBL1831088)
Show SMILES CNC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H26N4O/c1-25(2,24(30)26-3)23(29-15-14-27-17-29)19-9-11-21(12-10-19)28-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,28H,1-3H3,(H,26,30)
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n/an/a 12n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353577
PNG
(CHEMBL1831091)
Show SMILES COc1ccc2cc(Nc3ccc(cc3)C(n3ccnc3)C(C)(C)CO)ccc2c1
Show InChI InChI=1S/C25H27N3O2/c1-25(2,16-29)24(28-13-12-26-17-28)18-4-8-21(9-5-18)27-22-10-6-20-15-23(30-3)11-7-19(20)14-22/h4-15,17,24,27,29H,16H2,1-3H3
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n/an/a 40n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353573
PNG
(CHEMBL1828655)
Show SMILES CC(C)(C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1)C(N)=O
Show InChI InChI=1S/C24H24N4O/c1-24(2,23(25)29)22(28-14-13-26-16-28)18-8-10-20(11-9-18)27-21-12-7-17-5-3-4-6-19(17)15-21/h3-16,22,27H,1-2H3,(H2,25,29)
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353576
PNG
(CHEMBL1831090)
Show SMILES CN(C)C(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C26H28N4O/c1-26(2,25(31)29(3)4)24(30-16-15-27-18-30)20-10-12-22(13-11-20)28-23-14-9-19-7-5-6-8-21(19)17-23/h5-18,24,28H,1-4H3
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n/an/a 75n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353575
PNG
(CHEMBL1831089)
Show SMILES CC(C)NC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C27H30N4O/c1-19(2)29-26(32)27(3,4)25(31-16-15-28-18-31)21-10-12-23(13-11-21)30-24-14-9-20-7-5-6-8-22(20)17-24/h5-19,25,30H,1-4H3,(H,29,32)
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353584
PNG
(CHEMBL1831085)
Show SMILES CCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C29H33N3O2/c1-4-5-8-19-34-28(33)29(2,3)27(32-18-17-30-21-32)23-12-14-25(15-13-23)31-26-16-11-22-9-6-7-10-24(22)20-26/h6-7,9-18,20-21,27,31H,4-5,8,19H2,1-3H3
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353583
PNG
(CHEMBL1831084)
Show SMILES CCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C28H31N3O2/c1-4-5-18-33-27(32)28(2,3)26(31-17-16-29-20-31)22-11-13-24(14-12-22)30-25-15-10-21-8-6-7-9-23(21)19-25/h6-17,19-20,26,30H,4-5,18H2,1-3H3
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353585
PNG
(CHEMBL1831086)
Show SMILES CC(C)OC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C27H29N3O2/c1-19(2)32-26(31)27(3,4)25(30-16-15-28-18-30)21-10-12-23(13-11-21)29-24-14-9-20-7-5-6-8-22(20)17-24/h5-19,25,29H,1-4H3
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353581
PNG
(CHEMBL1831082)
Show SMILES CC(C)(C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1)C(O)=O
Show InChI InChI=1S/C24H23N3O2/c1-24(2,23(28)29)22(27-14-13-25-16-27)18-8-10-20(11-9-18)26-21-12-7-17-5-3-4-6-19(17)15-21/h3-16,22,26H,1-2H3,(H,28,29)
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 330n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353580
PNG
(CHEMBL1831094)
Show SMILES CNC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H25N5O/c1-24(2,23(30)25-3)22(29-16-26-15-27-29)18-9-11-20(12-10-18)28-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,28H,1-3H3,(H,25,30)
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353586
PNG
(CHEMBL1831087)
Show SMILES CC(C)(C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C31H29N3O2/c1-31(2,30(35)36-21-23-8-4-3-5-9-23)29(34-19-18-32-22-34)25-13-15-27(16-14-25)33-28-17-12-24-10-6-7-11-26(24)20-28/h3-20,22,29,33H,21H2,1-2H3
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50253770
PNG
(CHEMBL518482 | [4-(Imidazol-1-yl-phenyl-methyl)-ph...)
Show SMILES N(c1ccc(cc1)C(c1ccccc1)n1ccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H21N3/c1-2-7-21(8-3-1)26(29-17-16-27-19-29)22-11-13-24(14-12-22)28-25-15-10-20-6-4-5-9-23(20)18-25/h1-19,26,28H
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n/an/a 500n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50176808
PNG
(5-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1H-benz...)
Show SMILES Clc1cccc(c1)C(c1ccc2nc[nH]c2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 540n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 600n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50353579
PNG
(CHEMBL1831093)
Show SMILES CC(C)(C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1)C(O)=O
Show InChI InChI=1S/C23H22N4O2/c1-23(2,22(28)29)21(27-15-24-14-25-27)17-8-10-19(11-9-17)26-20-12-7-16-5-3-4-6-18(16)13-20/h3-15,21,26H,1-2H3,(H,28,29)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 3.14E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 1.09E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50342133
PNG
(Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-im...)
Show SMILES C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C |r|
Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m1/s1
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Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353578
PNG
(CHEMBL1831092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
Show InChI InChI=1S/C24H24N4O2/c1-24(2,23(29)30-3)22(28-16-25-15-26-28)18-9-11-20(12-10-18)27-21-13-8-17-6-4-5-7-19(17)14-21/h4-16,22,27H,1-3H3
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n/an/a 2.14E+4n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 54: 6803-11 (2011)


Article DOI: 10.1021/jm200695m
BindingDB Entry DOI: 10.7270/Q2WM1DSJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%