BDBM50269353 CHEMBL4105559

SMILES: COc1ccccc1\C=C\C(=O)c1ccc[nH]1

InChI Key: InChIKey=UKBOFKJNWJETFB-CMDGGOBGSA-N

Data: 15 IC50  1 EC50

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 16 hits for monomerid = 50269353   

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))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 expressed in HEK293 cells using fluorogenic substrate 7-ethoxyresorufin as substrate preincubated for 30 mins followed by ...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in HEK293 cells using fluorogenic dibenzylfluorescein as substrate preincubated for 30 mins followed by substrat...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence ass...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Antagonist activity at human AhR expressed in Saccharomyces cerevisiae W303-1A (ATCC 208352) transformed with an episomal plasmid containing a minima...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in HEK293 cells using fluorogenic 7-ethoxy-methyloxy-3-cyanocoumarin as substrate preincubated for 30 mins follo...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in HEK293 cells using fluorogenic 3-cyano-7-ethoxycoumarin as preincubated for 30 mins followed by substrate add...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in HEK293 cells using fluorogenic 3-cyano-7-ethoxycoumarin as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 expressed in HEK293 cells using fluorogenic 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate ...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in HEK293 cells using fluorogenic 3-cyano-7-ethoxycoumarin as substrate preincubated for 30 mins followed by sub...				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50269353 (CHEMBL4105559) Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 transfected in HEK293 cells assessed as cisplatin EC50 at 6 times IC50 by MTT assay (Rvb = 65 uM)				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair