BDBM50086216 CHEMBL3425742

SMILES: NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1

InChI Key: InChIKey=KGALNCYLPUEOFS-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 = 50086216   

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))	BDBM50086216 (CHEMBL3425742) Show SMILES NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H18N2O2/c20-10-9-17-12-18(22)19(23)13-21(17)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11-13,23H,9-10,20H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+4	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))	BDBM50086216 (CHEMBL3425742) Show SMILES NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C19H18N2O2/c20-10-9-17-12-18(22)19(23)13-21(17)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11-13,23H,9-10,20H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	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