BDBM50534440 CHEMBL4472878

SMILES: [#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#8])=O

InChI Key: InChIKey=XBPGQYOSBXOJNK-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 = 50534440   

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 (Rattus norvegicus (Rat))	BDBM50534440 (CHEMBL4472878) Show SMILES [#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#8])=O Show InChI InChI=1S/C10H7NO8/c12-7-3-4(1-5(9(14)15)10(16)17)2-6(8(7)13)11(18)19/h1-3,12-13H,(H,14,15)(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	329	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50534440 (CHEMBL4472878) Show SMILES [#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#8])=O Show InChI InChI=1S/C10H7NO8/c12-7-3-4(1-5(9(14)15)10(16)17)2-6(8(7)13)11(18)19/h1-3,12-13H,(H,14,15)(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...				J Med Chem 59: 7584-97 (2016) Article DOI: 10.1021/acs.jmedchem.6b00666
					More data for this Ligand-Target Pair