Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50342868'   

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 (Bos taurus (bovine))	BDBM50342868 (1,1'-(4,4'-methylenebis(4,1-phenylene)bis(methylen...) Show SMILES C(c1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1)c1ccc(Cn2ccc(cc2)=[N+]2CCCC2)cc1 |(1.95,-26.7,;.62,-27.48,;.62,-29.03,;-.72,-29.8,;-2.05,-29.03,;-3.38,-29.8,;-4.72,-29.03,;-4.71,-27.49,;-6.04,-26.72,;-7.38,-27.49,;-7.37,-29.04,;-6.04,-29.8,;-8.71,-26.72,;-8.87,-25.18,;-10.38,-24.86,;-11.15,-26.19,;-10.12,-27.34,;-2.05,-27.49,;-.72,-26.72,;3.28,-27.47,;3.28,-29.01,;4.62,-29.77,;5.95,-29,;7.29,-29.76,;8.62,-28.98,;9.95,-29.75,;11.28,-28.97,;11.28,-27.43,;9.93,-26.67,;8.6,-27.45,;12.6,-26.65,;14.01,-27.26,;15.04,-26.11,;14.26,-24.78,;12.75,-25.11,;5.94,-27.45,;4.6,-26.69,)| Show InChI InChI=1S/C33H38N4/c1-2-18-36(17-1)32-13-21-34(22-14-32)26-30-9-5-28(6-10-30)25-29-7-11-31(12-8-29)27-35-23-15-33(16-24-35)37-19-3-4-20-37/h5-16,21-24H,1-4,17-20,25-27H2/q+2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	183	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Granada Curated by ChEMBL					Assay Description Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay				J Med Chem 54: 2627-45 (2011) Article DOI: 10.1021/jm101299d BindingDB Entry DOI: 10.7270/Q2SQ90QT
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