BDBM50367031 CHEMBL557014

SMILES: COc1ccccc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

InChI Key: InChIKey=HWRJYNORXPWIQG-UFQDMGEGSA-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 = 50367031   

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))	BDBM50367031 (CHEMBL557014) Show SMILES COc1ccccc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C20H26N5O5S/c1-28-13-6-4-3-5-12(13)7-8-31(2)29-9-14-16(26)17(27)20(30-14)25-11-24-15-18(21)22-10-23-19(15)25/h3-6,10-11,14,16-17,20,26-27H,7-9H2,1-2H3,(H2,21,22,23)/q+1/t14-,16-,17-,20-,31?/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay				J Med Chem 24: 1271-7 (1982) BindingDB Entry DOI: 10.7270/Q26D5TJM
					More data for this Ligand-Target Pair