Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50458447'   

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))	BDBM50458447 (CHEMBL4217660) Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1 Show InChI InChI=1S/C36H37ClN4O3/c1-44-26-16-13-24(14-17-26)22-41-23-30(35(42)29-10-4-6-12-33(29)41)36(43)39-20-8-2-7-19-38-34-27-9-3-5-11-31(27)40-32-21-25(37)15-18-28(32)34/h4,6,10,12-18,21,23H,2-3,5,7-9,11,19-20,22H2,1H3,(H,38,40)(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Defence Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...				Eur J Med Chem 150: 292-306 (2018) Article DOI: 10.1016/j.ejmech.2018.02.083 BindingDB Entry DOI: 10.7270/Q2W95CT0
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