BDBM50315224 1-(Isobutyryloxy)ethyl-3-chloro-5,6-dihydroxy-7-nitrobenzo[b]thiophene-2-carboxylate::CHEMBL1089538

SMILES: CC(C)C(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O

InChI Key: InChIKey=VXKSFHAKXZVXGU-UHFFFAOYSA-N

Data: 1 KI

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 1 hit for monomerid = 50315224   

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))	BDBM50315224 (1-(Isobutyryloxy)ethyl-3-chloro-5,6-dihydroxy-7-ni...) Show SMILES CC(C)C(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O Show InChI InChI=1S/C15H14ClNO8S/c1-5(2)14(20)24-6(3)25-15(21)13-9(16)7-4-8(18)11(19)10(17(22)23)12(7)26-13/h4-6,18-19H,1-3H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant COMT by microplate screening assay				Bioorg Med Chem Lett 20: 2614-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.057 BindingDB Entry DOI: 10.7270/Q2CZ379R
					More data for this Ligand-Target Pair