BDBM84475 Bi-substrate Inhibitor, 1a

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)N(=O)=O)[C@@H](O)[C@H]1O

InChI Key: InChIKey=UHHBFOLQOQSPLU-WGRQDFERSA-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 = 84475   

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))	BDBM84475 (Bi-substrate Inhibitor, 1a) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)N(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	n/a	n/a	9	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