Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50001006   

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	12	n/a	n/a	n/a	n/a	n/a	n/a
Department of Medicinal Chemistry, Key Laboratory of Drug Targeting and Drug Delivery System of the Education Ministry, West China School of Pharmacy, Sichuan University, Chengdu, 610041, China; Coll Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method				Eur J Med Chem 135: 307-323 (2017) Article DOI: 10.1016/j.ejmech.2017.04.054 BindingDB Entry DOI: 10.7270/Q2H41TX2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50267499 (CHEMBL4100298) Show SMILES CCN(CCCCNC(=O)COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1)Cc1ccccc1OC Show InChI InChI=1S/C33H38N2O8/c1-5-35(20-23-10-6-7-11-26(23)39-2)17-9-8-16-34-30(37)21-42-24-14-12-22(13-15-24)27-18-25(36)31-28(43-27)19-29(40-3)33(41-4)32(31)38/h6-7,10-15,18-19,38H,5,8-9,16-17,20-21H2,1-4H3,(H,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Department of Medicinal Chemistry, Key Laboratory of Drug Targeting and Drug Delivery System of the Education Ministry, West China School of Pharmacy, Sichuan University, Chengdu, 610041, China; Coll Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method				Eur J Med Chem 135: 307-323 (2017) Article DOI: 10.1016/j.ejmech.2017.04.054 BindingDB Entry DOI: 10.7270/Q2H41TX2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50267491 (CHEMBL4098654) Show SMILES CCN(CCCCNC(=O)COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC Show InChI InChI=1S/C34H40N2O8/c1-6-36(21-24-11-7-8-12-27(24)39-2)18-10-9-17-35-31(38)22-43-25-15-13-23(14-16-25)28-19-26(37)32-29(44-28)20-30(40-3)33(41-4)34(32)42-5/h7-8,11-16,19-20H,6,9-10,17-18,21-22H2,1-5H3,(H,35,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Department of Medicinal Chemistry, Key Laboratory of Drug Targeting and Drug Delivery System of the Education Ministry, West China School of Pharmacy, Sichuan University, Chengdu, 610041, China; Coll Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method				Eur J Med Chem 135: 307-323 (2017) Article DOI: 10.1016/j.ejmech.2017.04.054 BindingDB Entry DOI: 10.7270/Q2H41TX2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50267492 (CHEMBL4068935) Show SMILES CCN(CCCCCCNC(=O)COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1)Cc1ccccc1OC Show InChI InChI=1S/C36H44N2O8/c1-6-38(23-26-13-9-10-14-29(26)41-2)20-12-8-7-11-19-37-33(40)24-45-27-17-15-25(16-18-27)30-21-28(39)34-31(46-30)22-32(42-3)35(43-4)36(34)44-5/h9-10,13-18,21-22H,6-8,11-12,19-20,23-24H2,1-5H3,(H,37,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Department of Medicinal Chemistry, Key Laboratory of Drug Targeting and Drug Delivery System of the Education Ministry, West China School of Pharmacy, Sichuan University, Chengdu, 610041, China; Coll Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method				Eur J Med Chem 135: 307-323 (2017) Article DOI: 10.1016/j.ejmech.2017.04.054 BindingDB Entry DOI: 10.7270/Q2H41TX2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50267500 (CHEMBL4092562) Show SMILES CCN(CCCCCCNC(=O)COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1)Cc1ccccc1OC Show InChI InChI=1S/C35H42N2O8/c1-5-37(22-25-12-8-9-13-28(25)41-2)19-11-7-6-10-18-36-32(39)23-44-26-16-14-24(15-17-26)29-20-27(38)33-30(45-29)21-31(42-3)35(43-4)34(33)40/h8-9,12-17,20-21,40H,5-7,10-11,18-19,22-23H2,1-4H3,(H,36,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Department of Medicinal Chemistry, Key Laboratory of Drug Targeting and Drug Delivery System of the Education Ministry, West China School of Pharmacy, Sichuan University, Chengdu, 610041, China; Coll Curated by ChEMBL					Assay Description Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method				Eur J Med Chem 135: 307-323 (2017) Article DOI: 10.1016/j.ejmech.2017.04.054 BindingDB Entry DOI: 10.7270/Q2H41TX2
					More data for this Ligand-Target Pair