Compile Data Set for Download or QSAR

Found 195 hits Enz. Inhib. hit(s) with all data for entry = 50001098   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	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				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	30	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				3D Structure (crystal)
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	50	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				3D Structure (crystal)
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	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 1B1 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	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))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	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 1A1 (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 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	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 1A2 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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 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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+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 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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+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 1A1 (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 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	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
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 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 1B1 (Homo sapiens (Human))	BDBM50134181 (CHEMBL3735451) Show SMILES Clc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C13H10ClNO/c14-11-4-1-3-10(9-11)6-7-13(16)12-5-2-8-15-12/h1-9,15H/b7-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 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 1A2 (Homo sapiens (Human))	BDBM49471 ((E)-3-(3-methoxyphenyl)-1-(1H-pyrrol-2-yl)-2-prope...) Show SMILES COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C14H13NO2/c1-17-12-5-2-4-11(10-12)7-8-14(16)13-6-3-9-15-13/h2-10,15H,1H3/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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 1A2 (Homo sapiens (Human))	BDBM50269373 (CHEMBL4081406) Show SMILES Fc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10FNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+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 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 1A2 (Homo sapiens (Human))	BDBM50269365 (CHEMBL4076533) Show SMILES CCc1ccc(\C=C\C(=O)c2ccc[nH]2)o1 Show InChI InChI=1S/C13H13NO2/c1-2-10-5-6-11(16-10)7-8-13(15)12-4-3-9-14-12/h3-9,14H,2H2,1H3/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+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 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))	BDBM50269373 (CHEMBL4081406) Show SMILES Fc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10FNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+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 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 1A1 (Homo sapiens (Human))	BDBM50269368 (CHEMBL2236657) Show SMILES COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1OC Show InChI InChI=1S/C15H15NO3/c1-18-14-7-3-5-11(15(14)19-2)8-9-13(17)12-6-4-10-16-12/h3-10,16H,1-2H3/b9-8+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+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 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))	BDBM49471 ((E)-3-(3-methoxyphenyl)-1-(1H-pyrrol-2-yl)-2-prope...) Show SMILES COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C14H13NO2/c1-17-12-5-2-4-11(10-12)7-8-14(16)13-6-3-9-15-13/h2-10,15H,1H3/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+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 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 1A1 (Homo sapiens (Human))	BDBM55663 ((E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)-2-...) Show SMILES O=C(\C=C\c1ccc2OCOc2c1)c1ccc[nH]1 Show InChI InChI=1S/C14H11NO3/c16-12(11-2-1-7-15-11)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8,15H,9H2/b5-3+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+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 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 1A1 (Homo sapiens (Human))	BDBM50269369 (CHEMBL4086703) Show SMILES COc1cc(OC)cc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C15H15NO3/c1-18-12-8-11(9-13(10-12)19-2)5-6-15(17)14-4-3-7-16-14/h3-10,16H,1-2H3/b6-5+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.10E+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 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 1A1 (Homo sapiens (Human))	BDBM49471 ((E)-3-(3-methoxyphenyl)-1-(1H-pyrrol-2-yl)-2-prope...) Show SMILES COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C14H13NO2/c1-17-12-5-2-4-11(10-12)7-8-14(16)13-6-3-9-15-13/h2-10,15H,1H3/b8-7+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20E+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 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
Aryl hydrocarbon receptor (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60E+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 1B1 (Homo sapiens (Human))	BDBM50269367 (CHEMBL2299352) Show SMILES Brc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 Show InChI InChI=1S/C13H10BrNO/c14-11-6-3-10(4-7-11)5-8-13(16)12-2-1-9-15-12/h1-9,15H/b8-5+	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	8.50E+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 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 1A2 (Homo sapiens (Human))	BDBM50269369 (CHEMBL4086703) Show SMILES COc1cc(OC)cc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C15H15NO3/c1-18-12-8-11(9-13(10-12)19-2)5-6-15(17)14-4-3-7-16-14/h3-10,16H,1-2H3/b6-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.00E+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 1A1 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.10E+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 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))	BDBM50269365 (CHEMBL4076533) Show SMILES CCc1ccc(\C=C\C(=O)c2ccc[nH]2)o1 Show InChI InChI=1S/C13H13NO2/c1-2-10-5-6-11(16-10)7-8-13(15)12-4-3-9-14-12/h3-9,14H,2H2,1H3/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.20E+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 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 1A2 (Homo sapiens (Human))	BDBM50269368 (CHEMBL2236657) Show SMILES COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1OC Show InChI InChI=1S/C15H15NO3/c1-18-14-7-3-5-11(15(14)19-2)8-9-13(17)12-6-4-10-16-12/h3-10,16H,1-2H3/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	9.20E+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 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 1A2 (Homo sapiens (Human))	BDBM55663 ((E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)-2-...) Show SMILES O=C(\C=C\c1ccc2OCOc2c1)c1ccc[nH]1 Show InChI InChI=1S/C14H11NO3/c16-12(11-2-1-7-15-11)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8,15H,9H2/b5-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.70E+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))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB 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 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				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50269352 (CHEMBL2299353) Show SMILES COc1ccc(\C=C\C(=O)c2ccc[nH]2)c(OC)c1 Show InChI InChI=1S/C15H15NO3/c1-18-12-7-5-11(15(10-12)19-2)6-8-14(17)13-4-3-9-16-13/h3-10,16H,1-2H3/b8-6+	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 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 1A2 (Homo sapiens (Human))	BDBM50269356 (CHEMBL2299166) Show SMILES COc1cccc(OC)c1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C15H15NO3/c1-18-14-6-3-7-15(19-2)11(14)8-9-13(17)12-5-4-10-16-12/h3-10,16H,1-2H3/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 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 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 2C9 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 1A1 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB 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 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				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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 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 3A4 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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 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 2C19 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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 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 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 1A2 (Homo sapiens (Human))	BDBM50269372 (CHEMBL4065261) Show SMILES O=C(\C=C\C=C\c1ccccc1)c1ccc[nH]1 Show InChI InChI=1S/C15H13NO/c17-15(14-10-6-12-16-14)11-5-4-9-13-7-2-1-3-8-13/h1-12,16H/b9-4+,11-5+	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	1.05E+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 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 1A1 (Homo sapiens (Human))	BDBM50269356 (CHEMBL2299166) Show SMILES COc1cccc(OC)c1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C15H15NO3/c1-18-14-6-3-7-15(19-2)11(14)8-9-13(17)12-5-4-10-16-12/h3-10,16H,1-2H3/b9-8+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+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 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 1A2 (Homo sapiens (Human))	BDBM50269360 (CHEMBL2299167) Show SMILES [O-][N+](=O)c1ccc(Cl)c(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C13H9ClN2O3/c14-11-5-4-10(16(18)19)8-9(11)3-6-13(17)12-2-1-7-15-12/h1-8,15H/b6-3+	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	1.09E+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 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 2D6 (Homo sapiens (Human))	BDBM50269352 (CHEMBL2299353) Show SMILES COc1ccc(\C=C\C(=O)c2ccc[nH]2)c(OC)c1 Show InChI InChI=1S/C15H15NO3/c1-18-12-7-5-11(15(10-12)19-2)6-8-14(17)13-4-3-9-16-13/h3-10,16H,1-2H3/b8-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+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 2D6 (Homo sapiens (Human))	BDBM49471 ((E)-3-(3-methoxyphenyl)-1-(1H-pyrrol-2-yl)-2-prope...) Show SMILES COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 Show InChI InChI=1S/C14H13NO2/c1-17-12-5-2-4-11(10-12)7-8-14(16)13-6-3-9-15-13/h2-10,15H,1H3/b8-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+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 1A2 (Homo sapiens (Human))	BDBM50269371 (CHEMBL2299354) Show SMILES COc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 Show InChI InChI=1S/C14H13NO2/c1-17-12-7-4-11(5-8-12)6-9-14(16)13-3-2-10-15-13/h2-10,15H,1H3/b9-6+	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	1.18E+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 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 1A1 (Homo sapiens (Human))	BDBM50269352 (CHEMBL2299353) Show SMILES COc1ccc(\C=C\C(=O)c2ccc[nH]2)c(OC)c1 Show InChI InChI=1S/C15H15NO3/c1-18-12-7-5-11(15(10-12)19-2)6-8-14(17)13-4-3-9-16-13/h3-10,16H,1-2H3/b8-6+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+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 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 2D6 (Homo sapiens (Human))	BDBM50269354 (CHEMBL1335197) Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+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

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