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)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50389659 (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 Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/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 3A4 (Homo sapiens (Human))	BDBM50389659 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 (Homo sapiens (Human))	BDBM50389659 (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 UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/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