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PubMed code 22148957

Compile data set for download or QSAR
Found 8 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 P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 co-incubated with substrate


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 preincubated prior to substrate addition


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 co-incubated with substrate


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 co-incubated with substrate


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 preincubated prior to substrate addition


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 preincubated prior to substrate addition


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 preincubated prior to substrate addition


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379197
PNG
(CHEMBL2011266)
Show SMILES Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 co-incubated with substrate


J Med Chem 55: 754-65 (2012)


Article DOI: 10.1021/jm201258k
BindingDB Entry DOI: 10.7270/Q2V125SV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%