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PubMed code 20347302

Compile data set for download or QSAR
Found 19 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))		BDBM50316980
PNG
(4-((3,3-Dimethylbutoxy)carbonyloxy)benzyl 2-(2-(2,...)
Show SMILES CC(C)(C)CCOC(=O)Oc1ccc(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C28H29Cl2NO5/c1-28(2,3)15-16-34-27(33)36-21-13-11-19(12-14-21)18-35-25(32)17-20-7-4-5-10-24(20)31-26-22(29)8-6-9-23(26)30/h4-14,31H,15-18H2,1-3H3
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n/an/a 510n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316977
PNG
(4-((2-(Trimethylsilyl)ethoxy)carbonyloxy)benzyl 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCc3ccc(OC(=O)OCC[Si](C)(C)C)cc3)c2c1
Show InChI InChI=1S/C32H34ClNO7Si/c1-21-27(28-18-26(38-2)14-15-29(28)34(21)31(36)23-8-10-24(33)11-9-23)19-30(35)40-20-22-6-12-25(13-7-22)41-32(37)39-16-17-42(3,4)5/h6-15,18H,16-17,19-20H2,1-5H3
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n/an/a 720n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316975
PNG
((S)-4-((2-(Trimethylsilyl)ethoxy)carbonyloxy)benzy...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCc1ccc(OC(=O)OCC[Si](C)(C)C)cc1 |r|
Show InChI InChI=1S/C27H32O6Si/c1-19(21-8-9-23-17-25(30-2)13-10-22(23)16-21)26(28)32-18-20-6-11-24(12-7-20)33-27(29)31-14-15-34(3,4)5/h6-13,16-17,19H,14-15,18H2,1-5H3/t19-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316973
PNG
(4-((2-(Trimethylsilyl)ethoxy)carbonyloxy)benzyl 2-...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCc1ccc(OC(=O)OCC[Si](C)(C)C)cc1
Show InChI InChI=1S/C26H36O5Si/c1-19(2)17-21-7-11-23(12-8-21)20(3)25(27)30-18-22-9-13-24(14-10-22)31-26(28)29-15-16-32(4,5)6/h7-14,19-20H,15-18H2,1-6H3
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n/an/a 1.19E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316979
PNG
(4-((2-(Trimethylsilyl)ethoxy)carbonyloxy)benzyl 2-...)
Show SMILES C[Si](C)(C)CCOC(=O)Oc1ccc(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C27H29Cl2NO5Si/c1-36(2,3)16-15-33-27(32)35-21-13-11-19(12-14-21)18-34-25(31)17-20-7-4-5-10-24(20)30-26-22(28)8-6-9-23(26)29/h4-14,30H,15-18H2,1-3H3
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n/an/a 1.36E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316976
PNG
((S)-4-((3,3-Dimethylbutoxy)carbonyloxy)benzyl 2-(6...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1 |r|
Show InChI InChI=1S/C28H32O6/c1-19(21-8-9-23-17-25(31-5)13-10-22(23)16-21)26(29)33-18-20-6-11-24(12-7-20)34-27(30)32-15-14-28(2,3)4/h6-13,16-17,19H,14-15,18H2,1-5H3/t19-/m0/s1
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n/an/a 1.74E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316974
PNG
(4-((3,3-Dimethylbutoxy)carbonyloxy)benzyl 2-(4-Iso...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1
Show InChI InChI=1S/C27H36O5/c1-19(2)17-21-7-11-23(12-8-21)20(3)25(28)31-18-22-9-13-24(14-10-22)32-26(29)30-16-15-27(4,5)6/h7-14,19-20H,15-18H2,1-6H3
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n/an/a 1.93E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316978
PNG
(4-((3,3-Dimethylbutoxy)carbonyloxy)benzyl 2-(1-(4-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCc3ccc(OC(=O)OCCC(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C33H34ClNO7/c1-21-27(28-18-26(39-5)14-15-29(28)35(21)31(37)23-8-10-24(34)11-9-23)19-30(36)41-20-22-6-12-25(13-7-22)42-32(38)40-17-16-33(2,3)4/h6-15,18H,16-17,19-20H2,1-5H3
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n/an/a 2.29E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316990
PNG
(2-(Trimethylsilyl)ethyl 2-(2-(2,6-Dichlorophenylam...)
Show SMILES C[Si](C)(C)CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C19H23Cl2NO2Si/c1-25(2,3)12-11-24-18(23)13-14-7-4-5-10-17(14)22-19-15(20)8-6-9-16(19)21/h4-10,22H,11-13H2,1-3H3
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n/an/a 2.66E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316991
PNG
(3,3-Dimethylbutyl 2-(2-(2,6-Dichlorophenylamino)ph...)
Show SMILES CC(C)(C)CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C20H23Cl2NO2/c1-20(2,3)11-12-25-18(24)13-14-7-4-5-10-17(14)23-19-15(21)8-6-9-16(19)22/h4-10,23H,11-13H2,1-3H3
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n/an/a 2.69E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316986
PNG
(2-(Trimethylsilyl)ethyl 2-(1-(4-Chlorobenzoyl)-5-m...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC[Si](C)(C)C)c2c1
Show InChI InChI=1S/C24H28ClNO4Si/c1-16-20(15-23(27)30-12-13-31(3,4)5)21-14-19(29-2)10-11-22(21)26(16)24(28)17-6-8-18(25)9-7-17/h6-11,14H,12-13,15H2,1-5H3
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n/an/a 3.32E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316987
PNG
(3,3-Dimethylbutyl 2-(1-(4-Chlorobenzoyl)-5-methoxy...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCCC(C)(C)C)c2c1
Show InChI InChI=1S/C25H28ClNO4/c1-16-20(15-23(28)31-13-12-25(2,3)4)21-14-19(30-5)10-11-22(21)27(16)24(29)17-6-8-18(26)9-7-17/h6-11,14H,12-13,15H2,1-5H3
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n/an/a 9.75E+3n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316984
PNG
((S)-2-(Trimethylsilyl)ethyl 2-(6-Methoxynaphthalen...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCC[Si](C)(C)C |r|
Show InChI InChI=1S/C19H26O3Si/c1-14(19(20)22-10-11-23(3,4)5)15-6-7-17-13-18(21-2)9-8-16(17)12-15/h6-9,12-14H,10-11H2,1-5H3/t14-/m0/s1
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n/an/a 1.39E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316985
PNG
((S)-3,3-Dimethylbutyl 2-(6-Methoxynaphthalen-2-yl)...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C20H26O3/c1-14(19(21)23-11-10-20(2,3)4)15-6-7-17-13-18(22-5)9-8-16(17)12-15/h6-9,12-14H,10-11H2,1-5H3/t14-/m0/s1
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n/an/a 1.97E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316983
PNG
(3,3-Dimethylbutyl 2-(4-Isobutylphenyl)propanoate |...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCCC(C)(C)C
Show InChI InChI=1S/C19H30O2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3
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n/an/a 2.46E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316982
PNG
(2-(Trimethylsilyl)ethyl 2-(4-Isobutylphenyl)propan...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCC[Si](C)(C)C
Show InChI InChI=1S/C18H30O2Si/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(19)20-11-12-21(4,5)6/h7-10,14-15H,11-13H2,1-6H3
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n/an/a 2.57E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316989
PNG
(2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-i...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC[N+](C)(C)C)c2c1
Show InChI InChI=1S/C24H28ClN2O4/c1-16-20(15-23(28)31-13-12-27(2,3)4)21-14-19(30-5)10-11-22(21)26(16)24(29)17-6-8-18(25)9-7-17/h6-11,14H,12-13,15H2,1-5H3/q+1
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n/an/a 2.30E+5n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316988
PNG
((S)-2-(2-(6-methoxynaphthalen-2-yl)propanoyloxy)-N...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCC[N+](C)(C)C |r|
Show InChI InChI=1S/C19H26NO3/c1-14(19(21)23-11-10-20(2,3)4)15-6-7-17-13-18(22-5)9-8-16(17)12-15/h6-9,12-14H,10-11H2,1-5H3/q+1/t14-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50316981
PNG
(CHEMBL1098454 | N,N,N-Trimethyl-2-[2-[4-(2-methylp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C18H30NO2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3/q+1
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n/an/a>2.00E+6n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


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

Bioorg Med Chem Lett 20: 2987-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.102
BindingDB Entry DOI: 10.7270/Q2M045MV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%