Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50054095'   

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))	BDBM50054095 (1-{4-[4-(4-amino-1-quinoliniumylmethyl)phenethyl]b...) Show SMILES [NH2+]=c1ccn(Cc2ccc(CCc3ccc(Cn4ccc(=[NH2+])c5ccccc45)cc3)cc2)c2ccccc12 Show InChI InChI=1S/C34H30N4/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38/h1-8,11-22,35-36H,9-10,23-24H2/p+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	672	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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