Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase' and Ligand = 'BDBM50178790'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50178790 (1-(3,4-dihydroxy-2-nitrophenyl)-4-phenylbutan-1-on...) Show SMILES Oc1ccc(C(=O)CCCc2ccccc2)c(c1O)[N+]([O-])=O Show InChI InChI=1S/C16H15NO5/c18-13(8-4-7-11-5-2-1-3-6-11)12-9-10-14(19)16(20)15(12)17(21)22/h1-3,5-6,9-10,19-20H,4,7-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	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)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50178790 (1-(3,4-dihydroxy-2-nitrophenyl)-4-phenylbutan-1-on...) Show SMILES Oc1ccc(C(=O)CCCc2ccccc2)c(c1O)[N+]([O-])=O Show InChI InChI=1S/C16H15NO5/c18-13(8-4-7-11-5-2-1-3-6-11)12-9-10-14(19)16(20)15(12)17(21)22/h1-3,5-6,9-10,19-20H,4,7-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt 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)