Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50056134'   

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))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50056134 (CHEMBL3322160) Show SMILES Oc1ccc2c(CC(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc(=O)oc2c1 Show InChI InChI=1S/C28H29N3O4/c32-19-11-12-20-18(16-27(34)35-25(20)17-19)15-26(33)29-13-5-6-14-30-28-21-7-1-3-9-23(21)31-24-10-4-2-8-22(24)28/h1,3,7,9,11-12,16-17,32H,2,4-6,8,10,13-15H2,(H,29,33)(H,30,31)	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	15	n/a	n/a	n/a	n/a	n/a	n/a
P. J. Safarik University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method				J Med Chem 57: 7073-84 (2014) Article DOI: 10.1021/jm5008648 BindingDB Entry DOI: 10.7270/Q23T9JWH
					More data for this Ligand-Target Pair