Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50117606'   

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))	BDBM50117606 (1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl...) Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCCCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.74,-2.58,;.58,-1.81,;1.92,-2.58,;3.23,-1.81,;4.56,-2.58,;6.05,-2.09,;6.96,-3.35,;6.05,-4.61,;4.56,-4.12,;3.25,-4.89,;1.92,-4.12,;.58,-4.89,;-.74,-4.12,;8.5,-3.35,;9.27,-4.68,;9.27,-2.01,;10.82,-2.01,;11.59,-.68,;13.13,-.68,;13.88,.67,;15.4,.9,;15.95,2.34,;14.98,3.54,;13.74,4.44,;15.54,4.98,;17.06,5.22,;17.6,6.65,;19.12,6.91,;20.1,5.7,;19.54,4.27,;18.02,4.02,;13.46,3.29,;12.9,1.85,)| Show InChI InChI=1S/C28H36NO3S/c1-29(20-22-10-5-4-6-11-22)15-13-21(14-16-29)9-7-8-12-24(30)28-18-23-17-25(31-2)26(32-3)19-27(23)33-28/h4-6,10-11,17-19,21H,7-9,12-16,20H2,1-3H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Organon Laboratories Ltd. Curated by ChEMBL					Assay Description Concentration required for the inhibition of acetylcholinesterase				Bioorg Med Chem Lett 12: 2569-72 (2002) BindingDB Entry DOI: 10.7270/Q28916C0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50117606 (1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl...) Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CCCCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.74,-2.58,;.58,-1.81,;1.92,-2.58,;3.23,-1.81,;4.56,-2.58,;6.05,-2.09,;6.96,-3.35,;6.05,-4.61,;4.56,-4.12,;3.25,-4.89,;1.92,-4.12,;.58,-4.89,;-.74,-4.12,;8.5,-3.35,;9.27,-4.68,;9.27,-2.01,;10.82,-2.01,;11.59,-.68,;13.13,-.68,;13.88,.67,;15.4,.9,;15.95,2.34,;14.98,3.54,;13.74,4.44,;15.54,4.98,;17.06,5.22,;17.6,6.65,;19.12,6.91,;20.1,5.7,;19.54,4.27,;18.02,4.02,;13.46,3.29,;12.9,1.85,)| Show InChI InChI=1S/C28H36NO3S/c1-29(20-22-10-5-4-6-11-22)15-13-21(14-16-29)9-7-8-12-24(30)28-18-23-17-25(31-2)26(32-3)19-27(23)33-28/h4-6,10-11,17-19,21H,7-9,12-16,20H2,1-3H3/q+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Organon Laboratories Ltd. Curated by ChEMBL					Assay Description In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.				Bioorg Med Chem Lett 12: 2569-72 (2002) BindingDB Entry DOI: 10.7270/Q28916C0
					More data for this Ligand-Target Pair