BDBM50367029 CHEMBL553016

SMILES: COc1ccc(cc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)CN(C)Cc1ccccc1

InChI Key: InChIKey=RQCIHAVPEVJXRN-JDIZBVJOSA-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 = 50367029   

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))	BDBM50367029 (CHEMBL553016) Show SMILES COc1ccc(cc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)CN(C)Cc1ccccc1 |r| Show InChI InChI=1S/C30H39N6O6S/c1-35(14-19-7-5-4-6-8-19)15-22(37)20-9-10-23(40-2)21(13-20)11-12-43(3)41-16-24-26(38)27(39)30(42-24)36-18-34-25-28(31)32-17-33-29(25)36/h4-10,13,17-18,22,24,26-27,30,37-39H,11-12,14-16H2,1-3H3,(H2,31,32,33)/q+1/t22?,24-,26-,27-,30-,43?/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.00E+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