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PubMed code 25455487

Compile data set for download or QSAR
Found 4 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 2C9


(Homo sapiens (Human))		BDBM50036635
PNG
(CHEMBL3354313)
Show SMILES COc1ccc(cn1)-c1nc(CS(=O)(=O)c2cccc(Cl)c2)nc2ccsc12
Show InChI InChI=1S/C19H14ClN3O3S2/c1-26-17-6-5-12(10-21-17)18-19-15(7-8-27-19)22-16(23-18)11-28(24,25)14-4-2-3-13(20)9-14/h2-10H,11H2,1H3
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n/an/a 5.25E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) after 10 mins by LC-MS/MS analysis

Bioorg Med Chem Lett 24: 5473-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.007
BindingDB Entry DOI: 10.7270/Q2F191B9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50036635
PNG
(CHEMBL3354313)
Show SMILES COc1ccc(cn1)-c1nc(CS(=O)(=O)c2cccc(Cl)c2)nc2ccsc12
Show InChI InChI=1S/C19H14ClN3O3S2/c1-26-17-6-5-12(10-21-17)18-19-15(7-8-27-19)22-16(23-18)11-28(24,25)14-4-2-3-13(20)9-14/h2-10H,11H2,1H3
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n/an/a 6.71E+3n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) after 3 mins by LC-MS/MS analysis

Bioorg Med Chem Lett 24: 5473-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.007
BindingDB Entry DOI: 10.7270/Q2F191B9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50036635
PNG
(CHEMBL3354313)
Show SMILES COc1ccc(cn1)-c1nc(CS(=O)(=O)c2cccc(Cl)c2)nc2ccsc12
Show InChI InChI=1S/C19H14ClN3O3S2/c1-26-17-6-5-12(10-21-17)18-19-15(7-8-27-19)22-16(23-18)11-28(24,25)14-4-2-3-13(20)9-14/h2-10H,11H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 (unknown origin) after 10 mins by LC-MS/MS analysis

Bioorg Med Chem Lett 24: 5473-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.007
BindingDB Entry DOI: 10.7270/Q2F191B9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50036635
PNG
(CHEMBL3354313)
Show SMILES COc1ccc(cn1)-c1nc(CS(=O)(=O)c2cccc(Cl)c2)nc2ccsc12
Show InChI InChI=1S/C19H14ClN3O3S2/c1-26-17-6-5-12(10-21-17)18-19-15(7-8-27-19)22-16(23-18)11-28(24,25)14-4-2-3-13(20)9-14/h2-10H,11H2,1H3
PDB

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Institut Pasteur Korea

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin) after 20 mins by LC-MS/MS analysis

Bioorg Med Chem Lett 24: 5473-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.007
BindingDB Entry DOI: 10.7270/Q2F191B9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%