Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 6 entry = 50047079   

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	10	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up t...				Bioorg Med Chem 24: 1528-39 (2016) Article DOI: 10.1016/j.bmc.2016.02.023 BindingDB Entry DOI: 10.7270/Q2125VHK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50147611 (CHEMBL3764211) Show SMILES Cc1cc(=O)oc2cc(CNCCC3CCN(Cc4ccccc4)CC3)ccc12 Show InChI InChI=1S/C25H30N2O2/c1-19-15-25(28)29-24-16-22(7-8-23(19)24)17-26-12-9-20-10-13-27(14-11-20)18-21-5-3-2-4-6-21/h2-8,15-16,20,26H,9-14,17-18H2,1H3	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	67	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up t...				Bioorg Med Chem 24: 1528-39 (2016) Article DOI: 10.1016/j.bmc.2016.02.023 BindingDB Entry DOI: 10.7270/Q2125VHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50147609 (CHEMBL3763535) Show SMILES O=c1oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc2c2CCCCc12 Show InChI InChI=1S/C27H32N2O3/c30-27-25-9-5-4-8-23(25)24-11-10-22(18-26(24)32-27)31-17-14-28-21-12-15-29(16-13-21)19-20-6-2-1-3-7-20/h1-3,6-7,10-11,18,21,28H,4-5,8-9,12-17,19H2	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	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up t...				Bioorg Med Chem 24: 1528-39 (2016) Article DOI: 10.1016/j.bmc.2016.02.023 BindingDB Entry DOI: 10.7270/Q2125VHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50147607 (CHEMBL3764609) Show SMILES Cc1c(C)c(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12 Show InChI InChI=1S/C25H30N2O3/c1-18-19(2)25(28)30-24-16-22(8-9-23(18)24)29-15-12-26-21-10-13-27(14-11-21)17-20-6-4-3-5-7-20/h3-9,16,21,26H,10-15,17H2,1-2H3	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	1.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up t...				Bioorg Med Chem 24: 1528-39 (2016) Article DOI: 10.1016/j.bmc.2016.02.023 BindingDB Entry DOI: 10.7270/Q2125VHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50147608 (CHEMBL3764762) Show SMILES Cc1c(Cl)c(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12 Show InChI InChI=1S/C24H27ClN2O3/c1-17-21-8-7-20(15-22(21)30-24(28)23(17)25)29-14-11-26-19-9-12-27(13-10-19)16-18-5-3-2-4-6-18/h2-8,15,19,26H,9-14,16H2,1H3	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	1.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up t...				Bioorg Med Chem 24: 1528-39 (2016) Article DOI: 10.1016/j.bmc.2016.02.023 BindingDB Entry DOI: 10.7270/Q2125VHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50147601 (CHEMBL3765293) Show SMILES Clc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12 Show InChI InChI=1S/C23H25ClN2O3/c24-21-15-23(27)29-22-14-19(6-7-20(21)22)28-13-10-25-18-8-11-26(12-9-18)16-17-4-2-1-3-5-17/h1-7,14-15,18,25H,8-13,16H2	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	2.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up t...				Bioorg Med Chem 24: 1528-39 (2016) Article DOI: 10.1016/j.bmc.2016.02.023 BindingDB Entry DOI: 10.7270/Q2125VHK
					More data for this Ligand-Target Pair