Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50010045   

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))	BDBM50218528 (3-(4-((benzyl(ethyl)amino)methyl)phenyl)-6,7-dimet...) Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)-c1cc2cc(OC)c(OC)cc2oc1=O Show InChI InChI=1S/C27H27NO4/c1-4-28(17-19-8-6-5-7-9-19)18-20-10-12-21(13-11-20)23-14-22-15-25(30-2)26(31-3)16-24(22)32-27(23)29/h5-16H,4,17-18H2,1-3H3	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	18	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellmans met...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10949 (3-(4-{[Benzyl(methyl)amino]methyl}-phenyl)-6,7-dim...) Show SMILES COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC Show InChI InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin)				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534614 (CHEMBL4470726) Show SMILES O=c1cc(OCCCN2CCN(CC2)c2ccccc2)c2ccccc2o1 Show InChI InChI=1S/C22H24N2O3/c25-22-17-21(19-9-4-5-10-20(19)27-22)26-16-6-11-23-12-14-24(15-13-23)18-7-2-1-3-8-18/h1-5,7-10,17H,6,11-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534623 (CHEMBL4528042) Show SMILES Fc1ccccc1N1CCN(CCCOc2cc(=O)oc3ccccc23)CC1 Show InChI InChI=1S/C22H23FN2O3/c23-18-7-2-3-8-19(18)25-13-11-24(12-14-25)10-5-15-27-21-16-22(26)28-20-9-4-1-6-17(20)21/h1-4,6-9,16H,5,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534624 (CHEMBL4455973) Show SMILES Fc1ccc(cc1)N1CCN(CCCOc2cc(=O)oc3ccccc23)CC1 Show InChI InChI=1S/C22H23FN2O3/c23-17-6-8-18(9-7-17)25-13-11-24(12-14-25)10-3-15-27-21-16-22(26)28-20-5-2-1-4-19(20)21/h1-2,4-9,16H,3,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534615 (CHEMBL4592519) Show SMILES O=c1cc(OCCCN2CCC(Cc3ccccc3)CC2)c2ccccc2o1 Show InChI InChI=1S/C24H27NO3/c26-24-18-23(21-9-4-5-10-22(21)28-24)27-16-6-13-25-14-11-20(12-15-25)17-19-7-2-1-3-8-19/h1-5,7-10,18,20H,6,11-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.14E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534621 (CHEMBL4550487) Show SMILES O=c1cc(OCCCCN2CCN(CC2)c2ccccc2)c2ccccc2o1 Show InChI InChI=1S/C23H26N2O3/c26-23-18-22(20-10-4-5-11-21(20)28-23)27-17-7-6-12-24-13-15-25(16-14-24)19-8-2-1-3-9-19/h1-5,8-11,18H,6-7,12-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.49E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534620 (CHEMBL4535870) Show SMILES O=c1cc(OCCCN2CCN(CC2)c2ccccn2)c2ccccc2o1 Show InChI InChI=1S/C21H23N3O3/c25-21-16-19(17-6-1-2-7-18(17)27-21)26-15-5-10-23-11-13-24(14-12-23)20-8-3-4-9-22-20/h1-4,6-9,16H,5,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534612 (CHEMBL4544371) Show SMILES O=c1cc(OCCCN2CCN(CC2)c2ncccn2)c2ccccc2o1 Show InChI InChI=1S/C20H22N4O3/c25-19-15-18(16-5-1-2-6-17(16)27-19)26-14-4-9-23-10-12-24(13-11-23)20-21-7-3-8-22-20/h1-3,5-8,15H,4,9-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534618 (CHEMBL4461381) Show SMILES Fc1ccccc1N1CCN(CCCCOc2cc(=O)oc3ccccc23)CC1 Show InChI InChI=1S/C23H25FN2O3/c24-19-8-2-3-9-20(19)26-14-12-25(13-15-26)11-5-6-16-28-22-17-23(27)29-21-10-4-1-7-18(21)22/h1-4,7-10,17H,5-6,11-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.97E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534626 (CHEMBL4450711) Show SMILES O=c1cc(OCCCCN2CCN(CC2)c2ncccn2)c2ccccc2o1 Show InChI InChI=1S/C21H24N4O3/c26-20-16-19(17-6-1-2-7-18(17)28-20)27-15-4-3-10-24-11-13-25(14-12-24)21-22-8-5-9-23-21/h1-2,5-9,16H,3-4,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534619 (CHEMBL4458007) Show SMILES O=c1cc(OCCCCN2CCN(CC2)c2ccccn2)c2ccccc2o1 Show InChI InChI=1S/C22H25N3O3/c26-22-17-20(18-7-1-2-8-19(18)28-22)27-16-6-5-11-24-12-14-25(15-13-24)21-9-3-4-10-23-21/h1-4,7-10,17H,5-6,11-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534617 (CHEMBL4458241) Show SMILES COc1ccc(CCNCCCOc2cc(=O)oc3ccccc23)cc1OC Show InChI InChI=1S/C22H25NO5/c1-25-19-9-8-16(14-21(19)26-2)10-12-23-11-5-13-27-20-15-22(24)28-18-7-4-3-6-17(18)20/h3-4,6-9,14-15,23H,5,10-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534616 (CHEMBL4526265) Show SMILES O=c1cc(OCCCNCCc2ccccc2)c2ccccc2o1 Show InChI InChI=1S/C20H21NO3/c22-20-15-19(17-9-4-5-10-18(17)24-20)23-14-6-12-21-13-11-16-7-2-1-3-8-16/h1-5,7-10,15,21H,6,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534613 (CHEMBL4568961) Show SMILES O=C(Oc1cc(=O)oc2ccccc12)N1CCN(CC1)c1ccccc1 Show InChI InChI=1S/C20H18N2O4/c23-19-14-18(16-8-4-5-9-17(16)25-19)26-20(24)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,14H,10-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534622 (CHEMBL4559958) Show SMILES O=C(NCCc1ccccc1)Oc1cc(=O)oc2ccccc12 Show InChI InChI=1S/C18H15NO4/c20-17-12-16(14-8-4-5-9-15(14)22-17)23-18(21)19-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50534625 (CHEMBL4547392) Show SMILES CN(CCCOc1cc(=O)oc2ccccc12)CCN1CCOCC1 Show InChI InChI=1S/C19H26N2O4/c1-20(8-9-21-10-13-23-14-11-21)7-4-12-24-18-15-19(22)25-17-6-3-2-5-16(17)18/h2-3,5-6,15H,4,7-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Panjab University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's...				Bioorg Med Chem 24: 4587-4599 (2016) Article DOI: 10.1016/j.bmc.2016.07.061 BindingDB Entry DOI: 10.7270/Q2765JT4
					More data for this Ligand-Target Pair