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BDBM50389659 CHEMBL2069801

SMILES: O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1

InChI Key: InChIKey=NOTVTROJVYACLT-UHFFFAOYSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50389659   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50389659
PNG
(CHEMBL2069801)
Show SMILES O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
Show InChI InChI=1S/C16H14N4O4S/c21-15(18-10-12-6-8-17-9-7-12)16-19-14(20-24-16)11-25(22,23)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
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MMDB

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UniChem
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n/an/a>2.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe


J Med Chem 55: 1817-30 (2012)


Article DOI: 10.1021/jm2013248
BindingDB Entry DOI: 10.7270/Q2XK8GMR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50389659
PNG
(CHEMBL2069801)
Show SMILES O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
Show InChI InChI=1S/C16H14N4O4S/c21-15(18-10-12-6-8-17-9-7-12)16-19-14(20-24-16)11-25(22,23)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli


J Med Chem 55: 1817-30 (2012)


Article DOI: 10.1021/jm2013248
BindingDB Entry DOI: 10.7270/Q2XK8GMR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50389659
PNG
(CHEMBL2069801)
Show SMILES O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
Show InChI InChI=1S/C16H14N4O4S/c21-15(18-10-12-6-8-17-9-7-12)16-19-14(20-24-16)11-25(22,23)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
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n/an/a 1.46E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli


J Med Chem 55: 1817-30 (2012)


Article DOI: 10.1021/jm2013248
BindingDB Entry DOI: 10.7270/Q2XK8GMR
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50389659
PNG
(CHEMBL2069801)
Show SMILES O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
Show InChI InChI=1S/C16H14N4O4S/c21-15(18-10-12-6-8-17-9-7-12)16-19-14(20-24-16)11-25(22,23)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
PDB

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



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli


J Med Chem 55: 1817-30 (2012)


Article DOI: 10.1021/jm2013248
BindingDB Entry DOI: 10.7270/Q2XK8GMR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50389659
PNG
(CHEMBL2069801)
Show SMILES O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
Show InChI InChI=1S/C16H14N4O4S/c21-15(18-10-12-6-8-17-9-7-12)16-19-14(20-24-16)11-25(22,23)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli


J Med Chem 55: 1817-30 (2012)


Article DOI: 10.1021/jm2013248
BindingDB Entry DOI: 10.7270/Q2XK8GMR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50389659
PNG
(CHEMBL2069801)
Show SMILES O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
Show InChI InChI=1S/C16H14N4O4S/c21-15(18-10-12-6-8-17-9-7-12)16-19-14(20-24-16)11-25(22,23)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,21)
PDB
MMDB

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KEGG

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 coexpressed in Escherichia coli


J Med Chem 55: 1817-30 (2012)


Article DOI: 10.1021/jm2013248
BindingDB Entry DOI: 10.7270/Q2XK8GMR
More data for this
Ligand-Target Pair