Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50009001   

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 (Electrophorus electricus (Electric eel))	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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524422 (CHEMBL4557635) Show SMILES COc1ccc(cc1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C19H30N2O4/c1-19(2,3)21(23)13-9-7-6-8-12-20-18(22)15-10-11-16(24-4)17(14-15)25-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,20,22)/b21-13-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524423 (CHEMBL4456422) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C20H32N2O5/c1-20(2,3)22(24)12-10-8-7-9-11-21-19(23)15-13-16(25-4)18(27-6)17(14-15)26-5/h12-14H,7-11H2,1-6H3,(H,21,23)/b22-12-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured for 5 mins ...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524422 (CHEMBL4557635) Show SMILES COc1ccc(cc1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C19H30N2O4/c1-19(2,3)21(23)13-9-7-6-8-12-20-18(22)15-10-11-16(24-4)17(14-15)25-5/h10-11,13-14H,6-9,12H2,1-5H3,(H,20,22)/b21-13-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524424 (CHEMBL4452769) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C24H40N2O5/c1-24(2,3)26(28)16-14-12-10-8-7-9-11-13-15-25-23(27)19-17-20(29-4)22(31-6)21(18-19)30-5/h16-18H,7-15H2,1-6H3,(H,25,27)/b26-16-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524427 (CHEMBL4555086) Show SMILES COc1ccc(cc1OC)C(=O)NCCCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C21H34N2O4/c1-21(2,3)23(25)15-11-9-7-6-8-10-14-22-20(24)17-12-13-18(26-4)19(16-17)27-5/h12-13,15-16H,6-11,14H2,1-5H3,(H,22,24)/b23-15-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524421 (CHEMBL4575512) Show SMILES COc1ccc(cc1OC)C(=O)NCCCCCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C23H38N2O4/c1-23(2,3)25(27)17-13-11-9-7-6-8-10-12-16-24-22(26)19-14-15-20(28-4)21(18-19)29-5/h14-15,17-18H,6-13,16H2,1-5H3,(H,24,26)/b25-17-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524420 (CHEMBL4460000) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C22H36N2O5/c1-22(2,3)24(26)14-12-10-8-7-9-11-13-23-21(25)17-15-18(27-4)20(29-6)19(16-17)28-5/h14-16H,7-13H2,1-6H3,(H,23,25)/b24-14-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524423 (CHEMBL4456422) Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C20H32N2O5/c1-20(2,3)22(24)12-10-8-7-9-11-21-19(23)15-13-16(25-4)18(27-6)17(14-15)26-5/h12-14H,7-11H2,1-6H3,(H,21,23)/b22-12-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524425 (CHEMBL4564925) Show SMILES COc1ccc(cc1)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C18H28N2O3/c1-18(2,3)20(22)14-8-6-5-7-13-19-17(21)15-9-11-16(23-4)12-10-15/h9-12,14H,5-8,13H2,1-4H3,(H,19,21)/b20-14-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50524426 (CHEMBL4544304) Show SMILES COc1cccc(c1)C(=O)NCCCCC\C=[N+](/[O-])C(C)(C)C Show InChI InChI=1S/C18H28N2O3/c1-18(2,3)20(22)13-8-6-5-7-12-19-17(21)15-10-9-11-16(14-15)23-4/h9-11,13-14H,5-8,12H2,1-4H3,(H,19,21)/b20-13-	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair