Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50002935   

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	5.70	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464943 (CHEMBL4294109) Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C26H33N3O/c30-26(12-6-9-23-19-28-25-11-5-4-10-24(23)25)27-16-13-21-14-17-29(18-15-21)20-22-7-2-1-3-8-22/h1-5,7-8,10-11,19,21,28H,6,9,12-18,20H2,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464944 (CHEMBL4285818) Show SMILES Brc1ccc2[nH]cc(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1 Show InChI InChI=1S/C24H28BrN3O/c25-21-6-7-23-22(15-21)20(16-27-23)14-24(29)26-11-8-18-9-12-28(13-10-18)17-19-4-2-1-3-5-19/h1-7,15-16,18,27H,8-14,17H2,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464942 (CHEMBL4293015) Show SMILES Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12 Show InChI InChI=1S/C25H31N3O/c1-27-19-22(23-9-5-6-10-24(23)27)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,19-20H,11-18H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464946 (CHEMBL4283651) Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C24H29N3O/c28-24(16-21-17-26-23-9-5-4-8-22(21)23)25-13-10-19-11-14-27(15-12-19)18-20-6-2-1-3-7-20/h1-9,17,19,26H,10-16,18H2,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	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	5.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464945 (CHEMBL4282414) Show SMILES Cn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12 Show InChI InChI=1S/C24H29N3O/c1-26-18-22(21-9-5-6-10-23(21)26)24(28)25-14-11-19-12-15-27(16-13-19)17-20-7-3-2-4-8-20/h2-10,18-19H,11-17H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50464947 (CHEMBL4277879) Show SMILES Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c1-19-23(22-9-5-6-10-24(22)27-19)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,20,27H,11-18H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair