BDBM50081712 CHEMBL3422335

SMILES: COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1

InChI Key: InChIKey=DBTQQYLAROUPHO-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50081712   

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))	BDBM50081712 (CHEMBL3422335) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1 Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50081712 (CHEMBL3422335) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1 Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50081712 (CHEMBL3422335) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1 Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3	PDB 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	9.80	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair