Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50004672'   

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))	BDBM50004672 (CHEMBL104334 | N-[2-(5-Dimethylaminomethyl-furan-2...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ncccc3[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description In vitro inhibition of human acetylcholinesterase.				J Med Chem 35: 3141-7 (1992) BindingDB Entry DOI: 10.7270/Q200012X
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