Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50154642'   

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))	BDBM50154642 (4-hexahydro-1-pyridinyl-1-{4-[4-(4-hexahydro-1-pyr...) Show SMILES C(c1ccc(cc1)-c1ccc(Cn2ccc(cc2)=[N+]2CCCCC2)cc1)n1ccc(cc1)=[N+]1CCCCC1 |(-4.88,-2.66,;-3.33,-2.66,;-2.58,-1.33,;-1.03,-1.33,;-.26,-2.66,;-1.03,-3.99,;-2.58,-3.99,;1.28,-2.66,;2.05,-1.33,;3.58,-1.32,;4.37,-2.66,;5.91,-2.66,;6.68,-1.33,;8.21,-1.33,;8.99,,;8.21,1.34,;6.65,1.34,;5.91,,;8.98,2.68,;10.51,2.68,;11.28,4.01,;10.51,5.34,;8.98,5.34,;8.21,4.01,;3.58,-3.99,;2.05,-3.99,;-5.66,-1.33,;-7.02,-2.05,;-8.34,-1.23,;-8.29,.29,;-6.93,1.02,;-5.61,.21,;-9.59,1.1,;-9.55,2.65,;-10.86,3.47,;-12.19,2.75,;-12.26,1.2,;-10.95,.38,)| Show InChI InChI=1S/C34H40N4/c1-3-19-37(20-4-1)33-15-23-35(24-16-33)27-29-7-11-31(12-8-29)32-13-9-30(10-14-32)28-36-25-17-34(18-26-36)38-21-5-2-6-22-38/h7-18,23-26H,1-6,19-22,27-28H2/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	160	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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