Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50380808'   

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))	BDBM50380808 (CHEMBL2018162) Show SMILES CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1C2C(=O)OC)c1ccc2c3CCN4C[C@H]5C[C@H](CC)[C@H]4[C@](C5)(C(=O)OC)c3[nH]c2c1 |r,TLB:46:40:35.36:33.32,37:36:41.40:33.32,THB:42:40:35.36:33.32,31:32:35.36:41.40| Show InChI InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Naresuan University Curated by ChEMBL					Assay Description Inhibition of AChE by Ellman's method				Bioorg Med Chem Lett 22: 2885-8 (2012) Article DOI: 10.1016/j.bmcl.2012.02.057 BindingDB Entry DOI: 10.7270/Q2251K5M
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