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PubMed code 21966980

Compile data set for download or QSAR
Found 5 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


(Homo sapiens (Human))
BDBM50357427
PNG
(CHEMBL1917511)
Show SMILES CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
Show InChI InChI=1S/C19H23N5OS/c1-19(2,3)16-9-15(17(25)22-18-21-14(10-20)12-26-18)24(23-16)11-13-7-5-4-6-8-13/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,25)
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6-mediated dextromethorphan O-demethylation in human liver microsomes by LCMS analysis


J Med Chem 54: 7713-9 (2011)


Article DOI: 10.1021/jm201108k
BindingDB Entry DOI: 10.7270/Q20865Q4
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50357427
PNG
(CHEMBL1917511)
Show SMILES CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
Show InChI InChI=1S/C19H23N5OS/c1-19(2,3)16-9-15(17(25)22-18-21-14(10-20)12-26-18)24(23-16)11-13-7-5-4-6-8-13/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,25)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2-mediated phencetin o-de-ethylation in human liver microsomes by LCMS analysis


J Med Chem 54: 7713-9 (2011)


Article DOI: 10.1021/jm201108k
BindingDB Entry DOI: 10.7270/Q20865Q4
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50357427
PNG
(CHEMBL1917511)
Show SMILES CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
Show InChI InChI=1S/C19H23N5OS/c1-19(2,3)16-9-15(17(25)22-18-21-14(10-20)12-26-18)24(23-16)11-13-7-5-4-6-8-13/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,25)
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in Chinese hamster CHL cells by perforated patch clamp assay


J Med Chem 54: 7713-9 (2011)


Article DOI: 10.1021/jm201108k
BindingDB Entry DOI: 10.7270/Q20865Q4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50357427
PNG
(CHEMBL1917511)
Show SMILES CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
Show InChI InChI=1S/C19H23N5OS/c1-19(2,3)16-9-15(17(25)22-18-21-14(10-20)12-26-18)24(23-16)11-13-7-5-4-6-8-13/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,25)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9-mediated Tolbutamide methlyhydroxylation in human liver microsomes by LCMS analysis


J Med Chem 54: 7713-9 (2011)


Article DOI: 10.1021/jm201108k
BindingDB Entry DOI: 10.7270/Q20865Q4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50357427
PNG
(CHEMBL1917511)
Show SMILES CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
Show InChI InChI=1S/C19H23N5OS/c1-19(2,3)16-9-15(17(25)22-18-21-14(10-20)12-26-18)24(23-16)11-13-7-5-4-6-8-13/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,25)
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PC cid
PC sid
UniChem
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PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19-mediated (S)-mephenytoin 4'-hydroxylation in human liver microsomes by LCMS analysis


J Med Chem 54: 7713-9 (2011)


Article DOI: 10.1021/jm201108k
BindingDB Entry DOI: 10.7270/Q20865Q4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%