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PubMed code 28968083

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 2C19


(Homo sapiens (Human))		BDBM50250181
PNG
(CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...)
Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12
Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+
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n/an/a 1.53E+4n/an/an/an/an/an/a



São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS analysis

J Med Chem 60: 8647-8660 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01332
BindingDB Entry DOI: 10.7270/Q20G3NK2
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50250181
PNG
(CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...)
Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12
Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis

J Med Chem 60: 8647-8660 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01332
BindingDB Entry DOI: 10.7270/Q20G3NK2
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50250181
PNG
(CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...)
Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12
Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis

J Med Chem 60: 8647-8660 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01332
BindingDB Entry DOI: 10.7270/Q20G3NK2
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50250181
PNG
(CHEMBL2338421 | N''-(5-Benzofuroxanylmethylidene)I...)
Show SMILES [O-][n+]1onc2ccc(\C=N\NC(=O)c3ccncc3)cc12
Show InChI InChI=1S/C13H9N5O3/c19-13(10-3-5-14-6-4-10)16-15-8-9-1-2-11-12(7-9)18(20)21-17-11/h1-8H,(H,16,19)/b15-8+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



São Paulo State University (UNESP) , Institute of Chemistry, Araraquara 14800060, Brazil.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis

J Med Chem 60: 8647-8660 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01332
BindingDB Entry DOI: 10.7270/Q20G3NK2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%