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PubMed code 22472693

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50377439
PNG
(CHEMBL257126)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C28H33N3O3/c1-34-26-19-20(13-15-25(26)32)14-16-27(33)29-17-7-2-8-18-30-28-21-9-3-5-11-23(21)31-24-12-6-4-10-22(24)28/h3,5,9,11,13-16,19,32H,2,4,6-8,10,12,17-18H2,1H3,(H,29,33)(H,30,31)/b16-14+
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n/an/a 4.40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50377436
PNG
(CHEMBL255304)
Show SMILES COc1cc(\C=C\C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C27H31N3O3/c1-33-25-18-19(12-14-24(25)31)13-15-26(32)28-16-6-7-17-29-27-20-8-2-4-10-22(20)30-23-11-5-3-9-21(23)27/h2,4,8,10,12-15,18,31H,3,5-7,9,11,16-17H2,1H3,(H,28,32)(H,29,30)/b15-13+
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n/an/a 7.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381153
PNG
(CHEMBL2018212)
Show SMILES CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1
Show InChI InChI=1S/C19H22N4O4S/c1-4-20-28(25,26)17-8-5-15(6-9-17)21-19(24)18-10-7-16(27-18)12-23-14(3)11-13(2)22-23/h5-11,20H,4,12H2,1-3H3,(H,21,24)
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n/an/a 1.50E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381149
PNG
(CHEMBL2018209)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CCCSc2nc3sc4CCCCc4c3c(=O)n2CC=C)cc1
Show InChI InChI=1S/C23H26N4O4S3/c1-2-13-27-22(29)20-17-6-3-4-7-18(17)33-21(20)26-23(27)32-14-5-8-19(28)25-15-9-11-16(12-10-15)34(24,30)31/h2,9-12H,1,3-8,13-14H2,(H,25,28)(H2,24,30,31)
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n/an/a 2.50E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381145
PNG
(CHEMBL2018205)
Show SMILES CCOc1cc(cc(OCC)c1OCC)C(=O)NNC(=S)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H26N4O6S2/c1-4-28-16-11-13(12-17(29-5-2)18(16)30-6-3)19(25)23-24-20(31)22-14-7-9-15(10-8-14)32(21,26)27/h7-12H,4-6H2,1-3H3,(H,23,25)(H2,21,26,27)(H2,22,24,31)
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n/an/a 4.80E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381147
PNG
(CHEMBL2018207)
Show SMILES CC1CCc2c(C1)sc1nc(SCC(=O)Nc3ccc(cc3)S(N)(=O)=O)n(N)c(=O)c21
Show InChI InChI=1S/C19H21N5O4S3/c1-10-2-7-13-14(8-10)30-17-16(13)18(26)24(20)19(23-17)29-9-15(25)22-11-3-5-12(6-4-11)31(21,27)28/h3-6,10H,2,7-9,20H2,1H3,(H,22,25)(H2,21,27,28)
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n/an/a 5.90E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381148
PNG
(CHEMBL2018208)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CC=C)c3n2)cc1
Show InChI InChI=1S/C20H18N6O3S2/c1-2-11-26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)30-12-17(27)22-13-7-9-14(10-8-13)31(21,28)29/h2-10H,1,11-12H2,(H,22,27)(H2,21,28,29)
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n/an/a 6.50E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381151
PNG
(CHEMBL2018210)
Show SMILES COc1cc(\C=N\NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)cc2)ccc1O
Show InChI InChI=1S/C22H15F5N2O4/c1-32-15-8-12(4-7-14(15)30)9-28-29-22(31)13-5-2-11(3-6-13)10-33-21-19(26)17(24)16(23)18(25)20(21)27/h2-9,30H,10H2,1H3,(H,29,31)/b28-9+
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n/an/a 6.70E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381150
PNG
(CHEMBL1523821)
Show SMILES CCOc1cc(C=NNC(=O)c2cc(n[nH]2)-c2cccc(OC)c2)ccc1O |w:7.7|
Show InChI InChI=1S/C20H20N4O4/c1-3-28-19-9-13(7-8-18(19)25)12-21-24-20(26)17-11-16(22-23-17)14-5-4-6-15(10-14)27-2/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)
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n/an/a 7.80E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381154
PNG
(CHEMBL2018213)
Show SMILES O=C(N\N=C1/C(=O)Nc2ccccc12)c1ccc(Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C24H17N5O2S/c30-22(29-28-21-18-8-4-5-9-19(18)26-23(21)31)16-10-12-17(13-11-16)25-24-27-20(14-32-24)15-6-2-1-3-7-15/h1-14H,(H,25,27)(H,29,30)(H,26,28,31)
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n/an/a 9.50E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381152
PNG
(CHEMBL2018211)
Show SMILES COc1cc(\C=N\NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc(Br)c1O
Show InChI InChI=1S/C20H16BrClN2O5/c1-27-18-8-12(7-16(21)19(18)25)10-23-24-20(26)17-6-5-15(29-17)11-28-14-4-2-3-13(22)9-14/h2-10,25H,11H2,1H3,(H,24,26)/b23-10+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381141
PNG
(CHEMBL2018201)
Show SMILES O=C1Nc2cc(cc3cccc1c23)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C23H16N2O4S/c26-23-20-8-4-5-15-13-19(14-21(24-23)22(15)20)30(27,28)25-16-9-11-18(12-10-16)29-17-6-2-1-3-7-17/h1-14,25H,(H,24,26)
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n/an/a 9.90E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381144
PNG
(CHEMBL2018204)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1C
Show InChI InChI=1S/C19H17BrClN5O2S/c1-11(27)22-14-6-3-12(4-7-14)18-24-25-19(26(18)2)29-10-17(28)23-16-8-5-13(20)9-15(16)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,28)
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n/an/a 1.05E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381140
PNG
(CHEMBL2018200)
Show SMILES CC(=C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(cc3)S(N)(=O)=O)c(C)c12
Show InChI InChI=1S/C24H26N2O6S/c1-14(2)13-31-20-9-15(3)10-21-23(20)16(4)19(24(28)32-21)11-22(27)26-12-17-5-7-18(8-6-17)33(25,29)30/h5-10H,1,11-13H2,2-4H3,(H,26,27)(H2,25,29,30)
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n/an/a 1.23E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381146
PNG
(CHEMBL2018206)
Show SMILES Cc1cccc(OCC(=O)Nc2cccc(Oc3ccc4C(=O)NC(=O)c4c3)c2)c1C
Show InChI InChI=1S/C24H20N2O5/c1-14-5-3-8-21(15(14)2)30-13-22(27)25-16-6-4-7-17(11-16)31-18-9-10-19-20(12-18)24(29)26-23(19)28/h3-12H,13H2,1-2H3,(H,25,27)(H,26,28,29)
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n/an/a 1.49E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381142
PNG
(CHEMBL2018202)
Show SMILES COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc4NC(=O)c5cccc(c3)c45)cc2)cc1
Show InChI InChI=1S/C25H19N3O5S/c1-33-19-11-9-17(10-12-19)26-24(29)15-5-7-18(8-6-15)28-34(31,32)20-13-16-3-2-4-21-23(16)22(14-20)27-25(21)30/h2-14,28H,1H3,(H,26,29)(H,27,30)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50381143
PNG
(CHEMBL2018203)
Show SMILES COc1cc(\C=N\NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)ccc1O
Show InChI InChI=1S/C26H25N5O5S/c1-34-21-12-10-18(14-23(21)36-3)25-29-30-26(31(25)19-7-5-4-6-8-19)37-16-24(33)28-27-15-17-9-11-20(32)22(13-17)35-2/h4-15,32H,16H2,1-3H3,(H,28,33)/b27-15+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Ellman's method

Bioorg Med Chem Lett 22: 3181-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.046
BindingDB Entry DOI: 10.7270/Q2Z60Q2Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%