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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'ahlström' and Initial = 'mm'   
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 P450 3A


(Homo sapiens (human))
BDBM21164
PNG
(1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propo...)
Show SMILES COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3
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n/an/a 45n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21170
PNG
(1-[2-(2,4-dichlorophenoxy)-2-(2,4-dichlorophenyl)e...)
Show SMILES Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C17H12Cl4N2O/c18-11-1-3-13(14(20)7-11)17(9-23-6-5-22-10-23)24-16-4-2-12(19)8-15(16)21/h1-8,10,17H,9H2
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n/an/a 60n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21160
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2ccncc2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-5-3-2-4-6-16)26-21(27-19)17-7-9-22-10-8-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a 71n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21165
PNG
(1-{[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]meth...)
Show SMILES Clc1ccc(c(Cl)c1)C1(Cn2cncn2)CC(Br)CO1
Show InChI InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
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n/an/a 130n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21166
PNG
(1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-...)
Show SMILES CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
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n/an/a 210n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21164
PNG
(1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propo...)
Show SMILES COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3
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n/an/a 220n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21162
PNG
(4-{1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-4-yl}...)
Show SMILES Clc1ccc(Cn2cc(cn2)-c2ccncc2)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2N3/c16-14-2-1-12(15(17)7-14)9-20-10-13(8-19-20)11-3-5-18-6-4-11/h1-8,10H,9H2
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n/an/a 230n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21162
PNG
(4-{1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-4-yl}...)
Show SMILES Clc1ccc(Cn2cc(cn2)-c2ccncc2)c(Cl)c1
Show InChI InChI=1S/C15H11Cl2N3/c16-14-2-1-12(15(17)7-14)9-20-10-13(8-19-20)11-3-5-18-6-4-11/h1-8,10H,9H2
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n/an/a 500n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21161
PNG
(4-{1-[(4-methanesulfonylphenyl)methyl]-1H-pyrazol-...)
Show SMILES CS(=O)(=O)c1ccc(Cn2cc(cn2)-c2ccncc2)cc1
Show InChI InChI=1S/C16H15N3O2S/c1-22(20,21)16-4-2-13(3-5-16)11-19-12-15(10-18-19)14-6-8-17-9-7-14/h2-10,12H,11H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21149
PNG
(4-[5-(benzylsulfanyl)-4-(4-bromophenyl)-4H-1,2,4-t...)
Show SMILES Brc1ccc(cc1)-n1c(SCc2ccccc2)nnc1-c1ccncc1
Show InChI InChI=1S/C20H15BrN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2
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n/an/a 1.30E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21157
PNG
(4-(methanesulfonylmethyl)-2-(pyridin-4-yl)-6-(pyrr...)
Show SMILES CS(=O)(=O)Cc1cc(nc(n1)-c1ccncc1)N1CCCC1
Show InChI InChI=1S/C15H18N4O2S/c1-22(20,21)11-13-10-14(19-8-2-3-9-19)18-15(17-13)12-4-6-16-7-5-12/h4-7,10H,2-3,8-9,11H2,1H3
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n/an/a 1.30E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21168
PNG
(Imidazole-based ligand, 19 | methyl (2S)-2-(benzyl...)
Show SMILES COC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1
Show InChI InChI=1S/C14H17N3O2/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17)/t13-/m0/s1
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n/an/a 1.50E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21149
PNG
(4-[5-(benzylsulfanyl)-4-(4-bromophenyl)-4H-1,2,4-t...)
Show SMILES Brc1ccc(cc1)-n1c(SCc2ccccc2)nnc1-c1ccncc1
Show InChI InChI=1S/C20H15BrN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21160
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2ccncc2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-5-3-2-4-6-16)26-21(27-19)17-7-9-22-10-8-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a 4.80E+3n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21167
PNG
(Triazole-based ligand, 18 | [2-(2,4-dichlorophenyl...)
Show SMILES CS(=O)(=O)OCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3
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n/an/a 7.70E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21165
PNG
(1-{[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]meth...)
Show SMILES Clc1ccc(c(Cl)c1)C1(Cn2cncn2)CC(Br)CO1
Show InChI InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
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n/an/a 8.10E+3n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21159
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2cccnc2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-11-23-20(24-12-15)14-25-19-10-18(16-6-3-2-4-7-16)26-21(27-19)17-8-5-9-22-13-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a 9.60E+3n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21170
PNG
(1-[2-(2,4-dichlorophenoxy)-2-(2,4-dichlorophenyl)e...)
Show SMILES Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C17H12Cl4N2O/c18-11-1-3-13(14(20)7-11)17(9-23-6-5-22-10-23)24-16-4-2-12(19)8-15(16)21/h1-8,10,17H,9H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21153
PNG
(Isoxazole-based ligand, 4 | ethyl 3-(2,4-dichlorop...)
Show SMILES CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1
Show InChI InChI=1S/C14H13Cl2NO3/c1-2-19-14(18)11(13-5-6-17-20-13)7-9-3-4-10(15)8-12(9)16/h3-6,8,11H,2,7H2,1H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21153
PNG
(Isoxazole-based ligand, 4 | ethyl 3-(2,4-dichlorop...)
Show SMILES CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1
Show InChI InChI=1S/C14H13Cl2NO3/c1-2-19-14(18)11(13-5-6-17-20-13)7-9-3-4-10(15)8-12(9)16/h3-6,8,11H,2,7H2,1H3
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n/an/a 1.20E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21163
PNG
(2-bromo-N-[2-(2,6-dimethylpyridin-4-yl)propan-2-yl...)
Show SMILES Cc1cc(cc(C)n1)C(C)(C)NC(=O)C(Br)C(C)(C)C
Show InChI InChI=1S/C16H25BrN2O/c1-10-8-12(9-11(2)18-10)16(6,7)19-14(20)13(17)15(3,4)5/h8-9,13H,1-7H3,(H,19,20)
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n/an/a 1.30E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21155
PNG
(Triazole-based ligand, 6 | [1-(4-chlorophenyl)-1H-...)
Show SMILES Clc1ccc(cc1)-n1cc(COC(=O)Nc2ccccc2)nn1
Show InChI InChI=1S/C16H13ClN4O2/c17-12-6-8-15(9-7-12)21-10-14(19-20-21)11-23-16(22)18-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,22)
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n/an/a>2.00E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21168
PNG
(Imidazole-based ligand, 19 | methyl (2S)-2-(benzyl...)
Show SMILES COC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1
Show InChI InChI=1S/C14H17N3O2/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17)/t13-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21159
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2cccnc2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-11-23-20(24-12-15)14-25-19-10-18(16-6-3-2-4-7-16)26-21(27-19)17-8-5-9-22-13-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a 2.10E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21161
PNG
(4-{1-[(4-methanesulfonylphenyl)methyl]-1H-pyrazol-...)
Show SMILES CS(=O)(=O)c1ccc(Cn2cc(cn2)-c2ccncc2)cc1
Show InChI InChI=1S/C16H15N3O2S/c1-22(20,21)16-4-2-13(3-5-16)11-19-12-15(10-18-19)14-6-8-17-9-7-14/h2-10,12H,11H2,1H3
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n/an/a 2.60E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21151
PNG
(4-(4-ethyl-5-{[(4-methoxyphenyl)methyl]sulfanyl}-4...)
Show SMILES CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
Show InChI InChI=1S/C17H18N4OS/c1-3-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-13-4-6-15(22-2)7-5-13/h4-11H,3,12H2,1-2H3
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n/an/a 2.80E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21152
PNG
(N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)ben...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(cc2)-n2cnnn2)cc1
Show InChI InChI=1S/C16H15N5O2/c1-2-23-15-9-5-13(6-10-15)18-16(22)12-3-7-14(8-4-12)21-11-17-19-20-21/h3-11H,2H2,1H3,(H,18,22)
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21154
PNG
(Isoxazole-based ligand, 5 | N-{[3-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1cc(CNS(=O)(=O)c2ccccc2)on1
Show InChI InChI=1S/C17H16N2O4S/c1-22-14-9-7-13(8-10-14)17-11-15(23-19-17)12-18-24(20,21)16-5-3-2-4-6-16/h2-11,18H,12H2,1H3
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n/an/a 3.30E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21152
PNG
(N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)ben...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(cc2)-n2cnnn2)cc1
Show InChI InChI=1S/C16H15N5O2/c1-2-23-15-9-5-13(6-10-15)18-16(22)12-3-7-14(8-4-12)21-11-17-19-20-21/h3-11H,2H2,1H3,(H,18,22)
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n/an/a 3.40E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21154
PNG
(Isoxazole-based ligand, 5 | N-{[3-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1cc(CNS(=O)(=O)c2ccccc2)on1
Show InChI InChI=1S/C17H16N2O4S/c1-22-14-9-7-13(8-10-14)17-11-15(23-19-17)12-18-24(20,21)16-5-3-2-4-6-16/h2-11,18H,12H2,1H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21156
PNG
(4-(methanesulfonylmethyl)-2-phenyl-6-(pyrrolidin-1...)
Show SMILES CS(=O)(=O)Cc1cc(nc(n1)-c1ccccc1)N1CCCC1
Show InChI InChI=1S/C16H19N3O2S/c1-22(20,21)12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
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n/an/a>4.00E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21158
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2ccccn2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-7-3-2-4-8-16)26-21(27-19)17-9-5-6-10-22-17/h2-13H,14H2,1H3,(H,25,26,27)
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n/an/a>4.00E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM21169
PNG
(1-(2,4-difluorophenyl)-2-(1H-pyrazol-1-yl)-1-(1H-1...)
Show SMILES OC(Cn1cccn1)(c1ccc(F)cc1F)n1cncn1
Show InChI InChI=1S/C13H11F2N5O/c14-10-2-3-11(12(15)6-10)13(21,20-9-16-8-18-20)7-19-5-1-4-17-19/h1-6,8-9,21H,7H2
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n/an/a 4.40E+4n/an/an/an/a7.437



AstraZeneca



Assay Description
The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21167
PNG
(Triazole-based ligand, 18 | [2-(2,4-dichlorophenyl...)
Show SMILES CS(=O)(=O)OCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21166
PNG
(1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-...)
Show SMILES CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21163
PNG
(2-bromo-N-[2-(2,6-dimethylpyridin-4-yl)propan-2-yl...)
Show SMILES Cc1cc(cc(C)n1)C(C)(C)NC(=O)C(Br)C(C)(C)C
Show InChI InChI=1S/C16H25BrN2O/c1-10-8-12(9-11(2)18-10)16(6,7)19-14(20)13(17)15(3,4)5/h8-9,13H,1-7H3,(H,19,20)
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21151
PNG
(4-(4-ethyl-5-{[(4-methoxyphenyl)methyl]sulfanyl}-4...)
Show SMILES CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
Show InChI InChI=1S/C17H18N4OS/c1-3-21-16(14-8-10-18-11-9-14)19-20-17(21)23-12-13-4-6-15(22-2)7-5-13/h4-11H,3,12H2,1-2H3
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21158
PNG
(N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyr...)
Show SMILES Cc1cnc(CNc2cc(nc(n2)-c2ccccn2)-c2ccccc2)nc1
Show InChI InChI=1S/C21H18N6/c1-15-12-23-20(24-13-15)14-25-19-11-18(16-7-3-2-4-8-16)26-21(27-19)17-9-5-6-10-22-17/h2-13H,14H2,1H3,(H,25,26,27)
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21157
PNG
(4-(methanesulfonylmethyl)-2-(pyridin-4-yl)-6-(pyrr...)
Show SMILES CS(=O)(=O)Cc1cc(nc(n1)-c1ccncc1)N1CCCC1
Show InChI InChI=1S/C15H18N4O2S/c1-22(20,21)11-13-10-14(19-8-2-3-9-19)18-15(17-13)12-4-6-16-7-5-12/h4-7,10H,2-3,8-9,11H2,1H3
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21156
PNG
(4-(methanesulfonylmethyl)-2-phenyl-6-(pyrrolidin-1...)
Show SMILES CS(=O)(=O)Cc1cc(nc(n1)-c1ccccc1)N1CCCC1
Show InChI InChI=1S/C16H19N3O2S/c1-22(20,21)12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
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AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21169
PNG
(1-(2,4-difluorophenyl)-2-(1H-pyrazol-1-yl)-1-(1H-1...)
Show SMILES OC(Cn1cccn1)(c1ccc(F)cc1F)n1cncn1
Show InChI InChI=1S/C13H11F2N5O/c14-10-2-3-11(12(15)6-10)13(21,20-9-16-8-18-20)7-19-5-1-4-17-19/h1-6,8-9,21H,7H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM21155
PNG
(Triazole-based ligand, 6 | [1-(4-chlorophenyl)-1H-...)
Show SMILES Clc1ccc(cc1)-n1cc(COC(=O)Nc2ccccc2)nn1
Show InChI InChI=1S/C16H13ClN4O2/c17-12-6-8-15(9-7-12)21-10-14(19-20-21)11-23-16(22)18-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,22)
PDB
MMDB

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Similars

Article
PubMed
n/an/an/an/an/an/an/an/an/a



AstraZeneca



Assay Description
The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...


J Med Chem 51: 1755-1763 (2008)


Article DOI: 10.1021/jm701121y
BindingDB Entry DOI: 10.7270/Q20Z71KZ
More data for this
Ligand-Target Pair