BDBM50178791 1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-one::CHEMBL198628

SMILES: Oc1ccc(C(=O)CCc2ccccc2)c(c1O)[N+]([O-])=O

InChI Key: InChIKey=BEMQRBWIIUEHRF-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 = 50178791   

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))	BDBM50178791 (1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-o...) Show SMILES Oc1ccc(C(=O)CCc2ccccc2)c(c1O)[N+]([O-])=O Show InChI InChI=1S/C15H13NO5/c17-12(8-6-10-4-2-1-3-5-10)11-7-9-13(18)15(19)14(11)16(20)21/h1-5,7,9,18-19H,6,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibitory activity against COMT in rat brain				J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7
					More data for this Ligand-Target Pair				3D Structure (docked)
Catechol-O-methyltransferase (Rattus norvegicus (Rat))	BDBM50178791 (1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-o...) Show SMILES Oc1ccc(C(=O)CCc2ccccc2)c(c1O)[N+]([O-])=O Show InChI InChI=1S/C15H13NO5/c17-12(8-6-10-4-2-1-3-5-10)11-7-9-13(18)15(19)14(11)16(20)21/h1-5,7,9,18-19H,6,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Research & Development Curated by ChEMBL					Assay Description Inhibitory activity against COMT in rat liver				J Med Chem 48: 8070-8 (2005) Article DOI: 10.1021/jm0580454 BindingDB Entry DOI: 10.7270/Q23N22Z7
					More data for this Ligand-Target Pair				3D Structure (docked)