Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50421629'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acetylcholinesterase (Homo sapiens (Human))	BDBM50421629 (CHEMBL337494) Show SMILES C\C=C(/C)C(=O)N[C@H]1[C@@H](O)C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC=C32)[C@H](C)N(C)C)[C@H]1O |t:25| Show InChI InChI=1S/C28H46N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,12,17-19,21-25,31-32H,9-11,13-15H2,1-7H3,(H,29,33)/b16-8+/t17-,18-,19+,21-,22?,23-,24-,25+,27+,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	3.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Compound was tested for the in silico inhibition of acetylcholinesterase				Bioorg Med Chem Lett 13: 4375-80 (2003) BindingDB Entry DOI: 10.7270/Q29C6ZQG
					More data for this Ligand-Target Pair