BDBM50086219 CHEMBL3425736

SMILES: Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1

InChI Key: InChIKey=BAXWEHAIFZQSNO-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50086219   

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
Catechol O-methyltransferase (MB-COMT) (Homo sapiens (Human))	BDBM50086219 (CHEMBL3425736) Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1 Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...				ACS Med Chem Lett 6: 318-23 (2015) Article DOI: 10.1021/ml500502d BindingDB Entry DOI: 10.7270/Q2K35WDZ
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT) (Homo sapiens (Human))	BDBM50086219 (CHEMBL3425736) Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1 Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...				ACS Med Chem Lett 6: 318-23 (2015) Article DOI: 10.1021/ml500502d BindingDB Entry DOI: 10.7270/Q2K35WDZ
					More data for this Ligand-Target Pair