BDBM84483 Bi-substrate Inhibitor, 1i

SMILES: Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12

InChI Key: InChIKey=WYDJWZXEVZSDOH-BZSVJHPDSA-N

Data: 1 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 1 hit for monomerid = 84483   

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))	BDBM84483 (Bi-substrate Inhibitor, 1i) Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C27H26N5O8/c1-13-4-6-14(7-5-13)20(34)15-9-16(21(35)17(33)10-15)25(38)29-8-2-3-18-22(36)23(37)27(39-18)40-12-32-19-24(28)30-11-31-26(19)40/h2-7,9-12,18,22-23,27,33,35-37H,8H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t18-,22-,23-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	37
Laboratorium für Organische Chemie					Assay Description The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...				Chembiochem 5: 1270-4 (2004) Article DOI: 10.1002/cbic.200400084 BindingDB Entry DOI: 10.7270/Q2V40SR4
					More data for this Ligand-Target Pair