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Compile Data Set for Download or QSAR

Found 7 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 2C9' and Substrate = 'BDBM26480'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26470
PNG
(3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)...)
Show SMILES CN(c1ccc2c(C)n(Cc3ccccc3)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C26H25N7O2S/c1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35/h3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30)
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n/an/a 500n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26467
PNG
(3-({4-[methyl(3-methyl-1H-indazol-6-yl)amino]pyrim...)
Show SMILES CN(c1ccc2c(C)n[nH]c2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H19N7O2S/c1-12-16-7-6-14(11-17(16)25-24-12)26(2)18-8-9-21-19(23-18)22-13-4-3-5-15(10-13)29(20,27)28/h3-11H,1-2H3,(H,24,25)(H2,20,27,28)(H,21,22,23)
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Article
PubMed
n/an/a 700n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26468
PNG
(3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino...)
Show SMILES CN(c1ccc2c(C)nn(C)c2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C20H21N7O2S/c1-13-17-8-7-15(12-18(17)27(3)25-13)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26469
PNG
(3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C20H21N7O2S/c1-13-17-8-7-15(12-18(17)25-27(13)3)26(2)19-9-10-22-20(24-19)23-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 1.40E+3n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26471
PNG
(3-({4-[methyl(2-methyl-2H-indazol-6-yl)amino]pyrim...)
Show SMILES CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H19N7O2S/c1-25-12-13-6-7-15(11-17(13)24-25)26(2)18-8-9-21-19(23-18)22-14-4-3-5-16(10-14)29(20,27)28/h3-12H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 2.90E+3n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26473
PNG
(3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)(meth...)
Show SMILES CN(c1ccc2n(C)c(C)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C20H21N7O2S/c1-13-23-17-12-15(7-8-18(17)26(13)2)27(3)19-9-10-22-20(25-19)24-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,24,25)
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PubMed
n/an/a 9.00E+3n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM26472
PNG
(3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-6-yl)(meth...)
Show SMILES CN(c1ccc2nc(C)n(C)c2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C20H21N7O2S/c1-13-23-17-8-7-15(12-18(17)26(13)2)27(3)19-9-10-22-20(25-19)24-14-5-4-6-16(11-14)30(21,28)29/h4-12H,1-3H3,(H2,21,28,29)(H,22,24,25)
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PubMed
n/an/a 1.50E+4n/an/an/an/a7.437



GSK



Assay Description
A range of concentrations of each compound in a 96-well plate were preincubated in buffer containing recombinant human CYP450 microsomal protein and ...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair