Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50154649'   

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))	BDBM50154649 (4-hexahydro-1-pyridinyl-1-[2-(4-hexahydro-1-pyridi...) Show SMILES C(c1cccc(Cn2ccc(cc2)=[N+]2CCCCC2)c1)n1ccc(cc1)=[N+]1CCCCC1 |(-2.65,-3.58,;-1.33,-4.34,;-1.33,-5.89,;,-6.65,;1.34,-5.89,;1.34,-4.32,;2.68,-3.55,;2.66,-2.01,;3.97,-1.24,;3.97,.3,;2.66,1.05,;1.31,.27,;1.34,-1.27,;2.64,2.58,;3.97,3.35,;3.97,4.89,;2.66,5.64,;1.34,4.89,;1.34,3.33,;,-3.55,;-2.65,-2.01,;-1.31,-1.24,;-1.33,.3,;-2.65,1.07,;-3.99,.3,;-3.99,-1.24,;-2.66,2.61,;-1.33,3.36,;-1.35,4.89,;-2.66,5.65,;-4.01,4.89,;-4.01,3.35,)| Show InChI InChI=1S/C28H36N4/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32/h7-13,18-22H,1-6,14-17,23-24H2/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	114	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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