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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'heck' and Initial = 'de'   
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))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 58n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
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))		BDBM258426
PNG
(US9512068, NDH4578)
Show SMILES CC(C)(C)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C29H32Cl2N2O3/c1-29(2,3)16-17-36-28(35)25(18-20-10-5-4-6-11-20)32-26(34)19-21-12-7-8-15-24(21)33-27-22(30)13-9-14-23(27)31/h4-15,25,33H,16-19H2,1-3H3,(H,32,34)/t25-/m0/s1
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n/an/a 1.31E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258427
PNG
(US9512068, NDH4591)
Show SMILES CC(C)[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C25H32Cl2N2O3/c1-16(2)22(24(31)32-14-13-25(3,4)5)29-21(30)15-17-9-6-7-12-20(17)28-23-18(26)10-8-11-19(23)27/h6-12,16,22,28H,13-15H2,1-5H3,(H,29,30)/t22-/m0/s1
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n/an/a 1.85E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258425
PNG
(US9512068, NDH4577)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)OCCC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C34H37ClN2O5/c1-22-27(28-20-26(41-5)15-16-30(28)37(22)32(39)24-11-13-25(35)14-12-24)21-31(38)36-29(19-23-9-7-6-8-10-23)33(40)42-18-17-34(2,3)4/h6-16,20,29H,17-19,21H2,1-5H3,(H,36,38)/t29-/m0/s1
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n/an/a 2.55E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258422
PNG
(US9512068, NDH4537)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C30H37ClN2O5/c1-18(2)27(29(36)38-15-14-30(4,5)6)32-26(34)17-23-19(3)33(25-13-12-22(37-7)16-24(23)25)28(35)20-8-10-21(31)11-9-20/h8-13,16,18,27H,14-15,17H2,1-7H3,(H,32,34)/t27-/m0/s1
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n/an/a 3.29E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258424
PNG
(US9512068, NDH4576)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC(C)(C)C |r,w:10.11|
Show InChI InChI=1S/C28H39NO3/c1-20(2)18-23-12-14-24(15-13-23)21(3)26(30)29-25(19-22-10-8-7-9-11-22)27(31)32-17-16-28(4,5)6/h7-15,20-21,25H,16-19H2,1-6H3,(H,29,30)/t21?,25-/m0/s1
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n/an/a 4.34E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258423
PNG
(US9512068, NDH4572)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C29H35NO4/c1-20(22-11-12-24-19-25(33-5)14-13-23(24)18-22)27(31)30-26(17-21-9-7-6-8-10-21)28(32)34-16-15-29(2,3)4/h6-14,18-20,26H,15-17H2,1-5H3,(H,30,31)/t20-,26-/m0/s1
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n/an/a 4.77E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258431
PNG
(US9512068, NDH4615)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(=O)OCCC(C)(C)C)c2c1
Show InChI InChI=1S/C27H31ClN2O5/c1-17-21(15-24(31)29-16-25(32)35-13-12-27(2,3)4)22-14-20(34-5)10-11-23(22)30(17)26(33)18-6-8-19(28)9-7-18/h6-11,14H,12-13,15-16H2,1-5H3,(H,29,31)
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n/an/a 6.63E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258428
PNG
(US9512068, NDH4595)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)C |r,w:10.11|
Show InChI InChI=1S/C24H39NO3/c1-16(2)15-19-9-11-20(12-10-19)18(5)22(26)25-21(17(3)4)23(27)28-14-13-24(6,7)8/h9-12,16-18,21H,13-15H2,1-8H3,(H,25,26)/t18?,21-/m0/s1
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n/an/a 8.91E+3n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258435
PNG
(US9512068, NDH4628)
Show SMILES CC(C)(C)CCOC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C25H30Cl2N2O3/c1-25(2,3)13-15-32-24(31)21-12-7-14-29(21)22(30)16-17-8-4-5-11-20(17)28-23-18(26)9-6-10-19(23)27/h4-6,8-11,21,28H,7,12-16H2,1-3H3/t21-/m0/s1
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n/an/a 1.54E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258429
PNG
(US9512068, NDH4596)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C25H35NO4/c1-16(2)22(24(28)30-13-12-25(4,5)6)26-23(27)17(3)18-8-9-20-15-21(29-7)11-10-19(20)14-18/h8-11,14-17,22H,12-13H2,1-7H3,(H,26,27)/t17-,22-/m0/s1
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n/an/a 1.86E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258432
PNG
(US9512068, NDH4617)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N3CCC[C@H]3C(=O)OCCC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C30H35ClN2O5/c1-19-23(18-27(34)32-15-6-7-26(32)29(36)38-16-14-30(2,3)4)24-17-22(37-5)12-13-25(24)33(19)28(35)20-8-10-21(31)11-9-20/h8-13,17,26H,6-7,14-16,18H2,1-5H3/t26-/m0/s1
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n/an/a>2.50E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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))		BDBM258430
PNG
(US9512068, NDH4614)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCC(=O)OCCC(C)(C)C |w:10.11|
Show InChI InChI=1S/C21H33NO3/c1-15(2)13-17-7-9-18(10-8-17)16(3)20(24)22-14-19(23)25-12-11-21(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,22,24)
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n/an/a 2.79E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133608
PNG
(CHEMBL3633470)
Show SMILES CC(C)(C)CCOC(=O)Nc1ccccc1C#C
Show InChI InChI=1S/C15H19NO2/c1-5-12-8-6-7-9-13(12)16-14(17)18-11-10-15(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,16,17)
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n/an/a 2.84E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133607
PNG
(CHEMBL3633471)
Show SMILES CC(C)(C)CCOC(=O)Nc1ccc(cc1)C#C
Show InChI InChI=1S/C15H19NO2/c1-5-12-6-8-13(9-7-12)16-14(17)18-11-10-15(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,16,17)
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n/an/a 3.43E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133605
PNG
(CHEMBL3633473)
Show SMILES C[Si](C)(C)CCOC(=O)Nc1ccc(cc1)C#C
Show InChI InChI=1S/C14H19NO2Si/c1-5-12-6-8-13(9-7-12)15-14(16)17-10-11-18(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,15,16)
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n/an/a 3.44E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133606
PNG
(CHEMBL3633472)
Show SMILES C[Si](C)(C)CCOC(=O)Nc1ccccc1C#C
Show InChI InChI=1S/C14H19NO2Si/c1-5-12-8-6-7-9-13(12)15-14(16)17-10-11-18(2,3)4/h1,6-9H,10-11H2,2-4H3,(H,15,16)
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n/an/a 3.81E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258434
PNG
(US9512068, NDH4627)
Show SMILES CC(C)(C)CCOC(=O)CNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H26Cl2N2O3/c1-22(2,3)11-12-29-20(28)14-25-19(27)13-15-7-4-5-10-18(15)26-21-16(23)8-6-9-17(21)24/h4-10,26H,11-14H2,1-3H3,(H,25,27)
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n/an/a>5.00E+4n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133611
PNG
(CHEMBL3633467)
Show SMILES CC(C)(C)CCOC(=O)Oc1ccc(cc1)C#C
Show InChI InChI=1S/C15H18O3/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h1,6-9H,10-11H2,2-4H3
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n/an/a 5.90E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133609
PNG
(CHEMBL3633469)
Show SMILES C[Si](C)(C)CCOC(=O)Oc1ccc(cc1)C#C
Show InChI InChI=1S/C14H18O3Si/c1-5-12-6-8-13(9-7-12)17-14(15)16-10-11-18(2,3)4/h1,6-9H,10-11H2,2-4H3
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n/an/a 6.20E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133610
PNG
(CHEMBL3633468)
Show SMILES C[Si](C)(C)CCOC(=O)Oc1ccccc1C#C
Show InChI InChI=1S/C14H18O3Si/c1-5-12-8-6-7-9-13(12)17-14(15)16-10-11-18(2,3)4/h1,6-9H,10-11H2,2-4H3
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n/an/a 8.00E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50133612
PNG
(CHEMBL3633466)
Show SMILES CC(C)(C)CCOC(=O)Oc1ccccc1C#C
Show InChI InChI=1S/C15H18O3/c1-5-12-8-6-7-9-13(12)18-14(16)17-11-10-15(2,3)4/h1,6-9H,10-11H2,2-4H3
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n/an/a 8.60E+4n/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by E...

Bioorg Med Chem Lett 25: 5609-12 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.039
BindingDB Entry DOI: 10.7270/Q2NZ89FR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM258433
PNG
(US9512068, NDH4618)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OCCC(C)(C)C |r|
Show InChI InChI=1S/C25H33NO4/c1-17(18-8-9-20-16-21(29-5)11-10-19(20)15-18)23(27)26-13-6-7-22(26)24(28)30-14-12-25(2,3)4/h8-11,15-17,22H,6-7,12-14H2,1-5H3/t17-,22-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a8.0n/a



RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY; LEHIGH UNIVERSITY

US Patent


Assay Description
The modified Ellman assay for inhibition of acetylcholinesterase (AChE) and the mouse ear vesication assay (MEVA) have been described in detail by us...

US Patent US9512068 (2016)


BindingDB Entry DOI: 10.7270/Q2HH6J0B
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
UniProtKB/SwissProt

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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
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
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