Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50048087   

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))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition ...				Bioorg Med Chem 25: 100-106 (2017) Article DOI: 10.1016/j.bmc.2016.10.016 BindingDB Entry DOI: 10.7270/Q2B85B3V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50204106 (CHEMBL3950130) Show SMILES CC(C)Cc1ccc(\C=C2/Oc3ccccc3C2=O)cc1 Show InChI InChI=1S/C19H18O2/c1-13(2)11-14-7-9-15(10-8-14)12-18-19(20)16-5-3-4-6-17(16)21-18/h3-10,12-13H,11H2,1-2H3/b18-12-	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	980	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition ...				Bioorg Med Chem 25: 100-106 (2017) Article DOI: 10.1016/j.bmc.2016.10.016 BindingDB Entry DOI: 10.7270/Q2B85B3V
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM96228 ((2Z)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran...) Show SMILES COc1ccc(\C=C2/Oc3ccccc3C2=O)cc1 Show InChI InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)10-15-16(17)13-4-2-3-5-14(13)19-15/h2-10H,1H3/b15-10-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition ...				Bioorg Med Chem 25: 100-106 (2017) Article DOI: 10.1016/j.bmc.2016.10.016 BindingDB Entry DOI: 10.7270/Q2B85B3V
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50204108 (CHEMBL3957099) Show SMILES S=C1\C(Oc2ccccc12)=C\c1ccccc1 Show InChI InChI=1S/C15H10OS/c17-15-12-8-4-5-9-13(12)16-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-	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	6.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gujrat Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition ...				Bioorg Med Chem 25: 100-106 (2017) Article DOI: 10.1016/j.bmc.2016.10.016 BindingDB Entry DOI: 10.7270/Q2B85B3V
					More data for this Ligand-Target Pair