Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50342866'   

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))	BDBM50342866 (1,1'-[Biphenyl-4,4'-diylbis(methylene)]bis[4-(6,7-...) Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(cc2)-c2ccc(Cn3ccc(cc3)=[N+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1 |(39.17,-5.24,;40.51,-4.47,;41.84,-5.25,;43.18,-4.48,;44.5,-5.26,;45.83,-4.48,;47.16,-5.25,;47.16,-6.79,;45.83,-7.57,;44.49,-6.79,;43.17,-7.55,;41.84,-6.79,;40.51,-7.56,;39.17,-6.79,;48.5,-7.56,;49.83,-6.79,;51.17,-7.57,;51.16,-9.11,;52.49,-9.88,;53.82,-9.11,;53.83,-7.56,;55.16,-6.79,;56.49,-7.56,;56.5,-9.11,;55.16,-9.88,;57.82,-6.78,;59.16,-7.55,;60.49,-6.78,;60.48,-5.24,;61.81,-4.46,;63.15,-5.22,;63.15,-6.76,;64.49,-7.53,;65.82,-6.75,;65.81,-5.2,;64.47,-4.44,;67.16,-7.51,;67.16,-9.05,;68.5,-9.81,;69.82,-9.04,;71.15,-9.81,;72.49,-9.04,;73.82,-9.8,;75.16,-9.03,;72.48,-7.49,;73.81,-6.71,;75.15,-7.48,;71.15,-6.73,;69.82,-7.5,;68.48,-6.73,;59.13,-4.47,;57.81,-5.25,;49.83,-9.88,;48.5,-9.11,)| Show InChI InChI=1S/C46H48N4O4/c1-51-43-25-37-13-23-49(31-39(37)27-45(43)53-3)41-15-19-47(20-16-41)29-33-5-9-35(10-6-33)36-11-7-34(8-12-36)30-48-21-17-42(18-22-48)50-24-14-38-26-44(52-2)46(54-4)28-40(38)32-50/h5-12,15-22,25-28H,13-14,23-24,29-32H2,1-4H3/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	94	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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