Compile Data Set for Download or QSAR

Found 86 hits Enz. Inhib. hit(s) with all data for entry = 4491   

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))	BDBM50499516 (CHEMBL3739725) Show SMILES NCc1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C26H24ClN3/c27-21-11-9-20(10-12-21)25-22-7-4-14-30(17-18-5-2-1-3-6-18)26(22)23-15-19(16-28)8-13-24(23)29-25/h1-3,5-6,8-13,15H,4,7,14,16-17,28H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31893 (Pyrano[3,2-c]quinoline-6-chlorotacrine hybrid, 18....) Show SMILES Clc1ccc(cc1)-c1nc2ccc(cc2c2OCCCc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C38H38Cl2N4O2/c39-26-14-11-24(12-15-26)35-30-9-7-21-46-37(30)31-22-25(13-18-33(31)44-35)38(45)42-20-6-2-1-5-19-41-36-28-8-3-4-10-32(28)43-34-23-27(40)16-17-29(34)36/h11-18,22-23H,1-10,19-21H2,(H,41,43)(H,42,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31902 (Pyrano[3,2-c]quinoline-6-chlorotacrine hybrid, 27....) Show SMILES Clc1ccc2c(NCCCCCCCCNC(=O)CCc3ccc4nc(-c5ccccc5)c5CCCOc5c4c3)c3CCCCc3nc2c1 Show InChI InChI=1S/C42H47ClN4O2/c43-31-20-21-33-38(28-31)46-36-17-9-8-15-32(36)41(33)45-25-11-4-2-1-3-10-24-44-39(48)23-19-29-18-22-37-35(27-29)42-34(16-12-26-49-42)40(47-37)30-13-6-5-7-14-30/h5-7,13-14,18,20-22,27-28H,1-4,8-12,15-17,19,23-26H2,(H,44,48)(H,45,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499524 (CHEMBL3741060) Show SMILES Clc1ccc2nc(-c3ccc(cc3)C#N)c3CCCNc3c2c1 Show InChI InChI=1S/C19H14ClN3/c20-14-7-8-17-16(10-14)19-15(2-1-9-22-19)18(23-17)13-5-3-12(11-21)4-6-13/h3-8,10,22H,1-2,9H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499517 (CHEMBL3739464) Show SMILES Clc1ccc2nc(c3CCNc3c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C18H12ClN3/c19-13-5-6-16-15(9-13)18-14(7-8-21-18)17(22-16)12-3-1-11(10-20)2-4-12/h1-6,9,21H,7-8H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499525 (CHEMBL3740568) Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2NCCCCc12 Show InChI InChI=1S/C20H20ClN3/c21-15-8-9-18-17(11-15)20-16(3-1-2-10-23-20)19(24-18)14-6-4-13(12-22)5-7-14/h4-9,11,23H,1-3,10,12,22H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31896 (Pyrano[3,2-c]quinoline-6-chlorotacrine hybrid, 21....) Show SMILES Clc1ccc(cc1)-c1nc2ccc(cc2c2OCCCc12)C(=O)NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C41H44Cl2N4O2/c42-29-17-14-27(15-18-29)38-33-12-10-24-49-40(33)34-25-28(16-21-36(34)47-38)41(48)45-23-9-5-3-1-2-4-8-22-44-39-31-11-6-7-13-35(31)46-37-26-30(43)19-20-32(37)39/h14-21,25-26H,1-13,22-24H2,(H,44,46)(H,45,48)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31897 (Pyrano[3,2-c]quinoline-6-chlorotacrine hybrid, 22....) Show SMILES Clc1ccc(cc1)-c1nc2ccc(cc2c2OCCCc12)C(=O)NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C42H46Cl2N4O2/c43-30-18-15-28(16-19-30)39-34-13-11-25-50-41(34)35-26-29(17-22-37(35)48-39)42(49)46-24-10-6-4-2-1-3-5-9-23-45-40-32-12-7-8-14-36(32)47-38-27-31(44)20-21-33(38)40/h15-22,26-27H,1-14,23-25H2,(H,45,47)(H,46,49)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31894 (Pyrano[3,2-c]quinoline-6-chlorotacrine hybrid, 19....) Show SMILES Clc1ccc(cc1)-c1nc2ccc(cc2c2OCCCc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C39H40Cl2N4O2/c40-27-15-12-25(13-16-27)36-31-10-8-22-47-38(31)32-23-26(14-19-34(32)45-36)39(46)43-21-7-3-1-2-6-20-42-37-29-9-4-5-11-33(29)44-35-24-28(41)17-18-30(35)37/h12-19,23-24H,1-11,20-22H2,(H,42,44)(H,43,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.93E+3	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448140 (CHEMBL3122145) Show SMILES CCOC(=O)c1ccc2nc(-c3cccnc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C27H25N3O2/c1-2-32-27(31)20-12-13-24-23(16-20)26-22(25(29-24)21-10-6-14-28-17-21)11-7-15-30(26)18-19-8-4-3-5-9-19/h3-6,8-10,12-14,16-17H,2,7,11,15,18H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448134 (CHEMBL3122169) Show SMILES CCNCc1ccc2nc(c3CCCNc3c2c1)-c1cccnc1 Show InChI InChI=1S/C20H22N4/c1-2-21-12-14-7-8-18-17(11-14)20-16(6-4-10-23-20)19(24-18)15-5-3-9-22-13-15/h3,5,7-9,11,13,21,23H,2,4,6,10,12H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499518 (CHEMBL3740006) Show SMILES Clc1ccc2nc(-c3ccc(cc3)C#N)c3CCCCNc3c2c1 Show InChI InChI=1S/C20H16ClN3/c21-15-8-9-18-17(11-15)20-16(3-1-2-10-23-20)19(24-18)14-6-4-13(12-22)5-7-14/h4-9,11,23H,1-3,10H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499521 (CHEMBL3741468) Show SMILES Clc1ccc2nc(-c3ccc(cc3)C#N)c3CCCOc3c2c1 Show InChI InChI=1S/C19H13ClN2O/c20-14-7-8-17-16(10-14)19-15(2-1-9-23-19)18(22-17)13-5-3-12(11-21)4-6-13/h3-8,10H,1-2,9H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499515 (CHEMBL3741946) Show SMILES Clc1ccc2c3NCCCc3c(nc2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C19H14ClN3/c20-14-7-8-15-17(10-14)23-18(16-2-1-9-22-19(15)16)13-5-3-12(11-21)4-6-13/h3-8,10,22H,1-2,9H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499528 (CHEMBL3741859) Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2N(Cc3ccccc3)CCCc12 Show InChI InChI=1S/C26H24ClN3/c27-21-12-13-24-23(15-21)26-22(25(29-24)20-10-8-18(16-28)9-11-20)7-4-14-30(26)17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15H,4,7,14,16-17,28H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448133 (CHEMBL3122170) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCC(=O)N(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H23ClN2O3/c1-2-34-28(33)20-10-14-24-23(16-20)27-22(26(30-24)19-8-11-21(29)12-9-19)13-15-25(32)31(27)17-18-6-4-3-5-7-18/h3-12,14,16H,2,13,15,17H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448136 (CHEMBL3122149) Show SMILES CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H26ClN3O/c1-2-30-28(33)21-12-15-25-24(17-21)27-23(26(31-25)20-10-13-22(29)14-11-20)9-6-16-32(27)18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3,(H,30,33)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.29E+3	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description AChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using AChE from bovine or human erythrocytes and acetylthiocho...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448141 (CHEMBL3122172) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H25ClN2O2/c1-2-33-28(32)21-12-15-25-24(17-21)27-23(26(30-25)20-10-13-22(29)14-11-20)9-6-16-31(27)18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448139 (CHEMBL3122146) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(cc3)C(=O)OC)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C30H28N2O4/c1-3-36-30(34)23-15-16-26-25(18-23)28-24(10-7-17-32(28)19-20-8-5-4-6-9-20)27(31-26)21-11-13-22(14-12-21)29(33)35-2/h4-6,8-9,11-16,18H,3,7,10,17,19H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499523 (CHEMBL3740513) Show SMILES Clc1ccc2nc(-c3cccs3)c3CCCOc3c2c1 Show InChI InChI=1S/C16H12ClNOS/c17-10-5-6-13-12(9-10)16-11(3-1-7-19-16)15(18-13)14-4-2-8-20-14/h2,4-6,8-9H,1,3,7H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31903 (tricyclic ester, 11.HCl) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCOc3c2c1 Show InChI InChI=1S/C21H18ClNO3/c1-2-25-21(24)14-7-10-18-17(12-14)20-16(4-3-11-26-20)19(23-18)13-5-8-15(22)9-6-13/h5-10,12H,2-4,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM31903 (tricyclic ester, 11.HCl) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCOc3c2c1 Show InChI InChI=1S/C21H18ClNO3/c1-2-25-21(24)14-7-10-18-17(12-14)20-16(4-3-11-26-20)19(23-18)13-5-8-15(22)9-6-13/h5-10,12H,2-4,11H2,1H3	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	>1.00E+4	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description AChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using AChE from bovine or human erythrocytes and acetylthiocho...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM31903 (tricyclic ester, 11.HCl) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCOc3c2c1 Show InChI InChI=1S/C21H18ClNO3/c1-2-25-21(24)14-7-10-18-17(12-14)20-16(4-3-11-26-20)19(23-18)13-5-8-15(22)9-6-13/h5-10,12H,2-4,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description AChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using AChE from bovine or human erythrocytes and acetylthiocho...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM31906 (tricyclic ester, 12.HCl) Show SMILES COC(=O)CCc1ccc2nc(-c3ccccc3)c3CCCOc3c2c1 Show InChI InChI=1S/C22H21NO3/c1-25-20(24)12-10-15-9-11-19-18(14-15)22-17(8-5-13-26-22)21(23-19)16-6-3-2-4-7-16/h2-4,6-7,9,11,14H,5,8,10,12-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description AChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using AChE from bovine or human erythrocytes and acetylthiocho...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona					Assay Description BChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using BChE from human serum and butyrylthiocholine as substrat...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448142 (CHEMBL3120185) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(cc3)C(=O)OC)c3CCC(=O)N(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C30H26N2O5/c1-3-37-30(35)22-13-15-25-24(17-22)28-23(14-16-26(33)32(28)18-19-7-5-4-6-8-19)27(31-25)20-9-11-21(12-10-20)29(34)36-2/h4-13,15,17H,3,14,16,18H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499529 (CHEMBL3741339) Show SMILES Clc1ccc2nc(-c3ccco3)c3CCCOc3c2c1 Show InChI InChI=1S/C16H12ClNO2/c17-10-5-6-13-12(9-10)16-11(3-1-8-20-16)15(18-13)14-4-2-7-19-14/h2,4-7,9H,1,3,8H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499522 (CHEMBL3740078) Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2OCCCc12 Show InChI InChI=1S/C19H17ClN2O/c20-14-7-8-17-16(10-14)19-15(2-1-9-23-19)18(22-17)13-5-3-12(11-21)4-6-13/h3-8,10H,1-2,9,11,21H2	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448143 (CHEMBL3122171) Show SMILES CCOC(=O)c1ccc2nc(-c3cccnc3)c3CCC(=O)N(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C27H23N3O3/c1-2-33-27(32)19-10-12-23-22(15-19)26-21(25(29-23)20-9-6-14-28-16-20)11-13-24(31)30(26)17-18-7-4-3-5-8-18/h3-10,12,14-16H,2,11,13,17H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448137 (CHEMBL3122148) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccc(OC)cc4)c3c2c1 Show InChI InChI=1S/C29H27ClN2O3/c1-3-35-29(33)21-10-15-26-25(17-21)28-24(27(31-26)20-8-11-22(30)12-9-20)5-4-16-32(28)18-19-6-13-23(34-2)14-7-19/h6-15,17H,3-5,16,18H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50499527 (CHEMBL3739752) Show SMILES Clc1ccc2nc(-c3cccs3)c(CCCN3CCCC3)cc2c1 Show InChI InChI=1S/C20H21ClN2S/c21-17-7-8-18-16(14-17)13-15(5-3-11-23-9-1-2-10-23)20(22-18)19-6-4-12-24-19/h4,6-8,12-14H,1-3,5,9-11H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...				Eur J Med Chem 105: 120-37 (2015) Article DOI: 10.1016/j.ejmech.2015.10.007 BindingDB Entry DOI: 10.7270/Q2GF0XHB
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM31904 (CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...) Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12 Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.23E+4	n/a	n/a	n/a	n/a	8.0	25
Universitat de Barcelona					Assay Description AChE inhibitory activity was evaluated spectrophotometrically by the method of Ellman, using AChE from bovine or human erythrocytes and acetylthiocho...				J Med Chem 52: 5365-79 (2009) Article DOI: 10.1021/jm900859q BindingDB Entry DOI: 10.7270/Q2707ZSB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448130 (CHEMBL3122168) Show SMILES CCNCc1ccc2nc(c3CCCNc3c2c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H22ClN3/c1-2-23-13-14-5-10-19-18(12-14)21-17(4-3-11-24-21)20(25-19)15-6-8-16(22)9-7-15/h5-10,12,23-24H,2-4,11,13H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.18E+3	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448131 (CHEMBL3122167) Show SMILES CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCNc3c2c1 Show InChI InChI=1S/C21H20ClN3O/c1-2-23-21(26)14-7-10-18-17(12-14)20-16(4-3-11-24-20)19(25-18)13-5-8-15(22)9-6-13/h5-10,12,24H,2-4,11H2,1H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.76E+3	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448132 (CHEMBL3122150) Show SMILES CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H28ClN3/c1-2-30-18-21-10-15-26-25(17-21)28-24(27(31-26)22-11-13-23(29)14-12-22)9-6-16-32(28)19-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,30H,2,6,9,16,18-19H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair

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