BDBM50081468 CHEMBL3422028

SMILES: CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1

InChI Key: InChIKey=VYSGWFCGFKTGQC-WCWDXBQESA-N

Data: 5 KI  6 IC50  2 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 13 hits for monomerid = 50081468   

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))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	423	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2A6 assessed as metabolism of coumarin to 7-hydroxycoumarin after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	855	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A5 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.88E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	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	6.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2A6 assessed as metabolism of coumarin to 7-hydroxycoumarin after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	556	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A5 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	207	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.5	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 19A1 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after ...				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50081468 (CHEMBL3422028) Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 after 30 mins by fluorescence assay				J Med Chem 58: 2623-48 (2015) Article DOI: 10.1021/jm501218e BindingDB Entry DOI: 10.7270/Q2TX3H32
					More data for this Ligand-Target Pair