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PubMed code 26947959

Compile data set for download or QSAR
Found 35 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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Pseudo-irreversible inhibition of Torpedo californica AChE using acetylthiocholine as substrate by cornish bowden plot analysis


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149957
PNG
(CHEMBL3769730)
Show SMILES CCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C26H26BrN5O7S2/c27-19-9-10-23(29-16-19)31-24(33)15-21(26(35)32-11-13-40(36,37)14-12-32)30-25(34)18-7-5-17(6-8-18)20-3-1-2-4-22(20)41(28,38)39/h1-10,16,21H,11-15H2,(H,30,34)(H2,28,38,39)(H,29,31,33)
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n/an/a 6.06E+3n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149953
PNG
(CHEMBL3771027)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)C(F)F)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H36ClN5O4/c33-26-12-13-29(34-21-26)36-30(39)20-28(32(41)38-14-4-1-5-15-38)35-31(40)24-10-8-23(9-11-24)27-7-3-2-6-25(27)22-37-16-18-42-19-17-37/h2-3,6-13,21,28H,1,4-5,14-20,22H2,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 6.75E+3n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149951
PNG
(CHEMBL3771191)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)Cl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C23H23N3O5S/c1-31-19-12-10-18(11-13-19)23(28)26-15-14-25-22(27)17-8-6-16(7-9-17)20-4-2-3-5-21(20)32(24,29)30/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 8.14E+3n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149950
PNG
(CHEMBL3770572)
Show SMILES C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H20ClN3O4S/c23-18-11-9-17(10-12-18)22(28)26-14-13-25-21(27)16-7-5-15(6-8-16)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 8.31E+3n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149959
PNG
(CHEMBL3769959)
Show SMILES CCCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C27H28BrN5O5S/c28-20-12-13-24(30-17-20)32-25(34)16-22(27(36)33-14-4-1-5-15-33)31-26(35)19-10-8-18(9-11-19)21-6-2-3-7-23(21)39(29,37)38/h2-3,6-13,17,22H,1,4-5,14-16H2,(H,31,35)(H2,29,37,38)(H,30,32,34)
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n/an/a 9.26E+3n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149962
PNG
(CHEMBL3770856)
Show SMILES C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C20H18ClN3O4S2/c21-18-10-9-16(29-18)20(26)23-12-11-19(25)24-14-7-5-13(6-8-14)15-3-1-2-4-17(15)30(22,27)28/h1-10H,11-12H2,(H,23,26)(H,24,25)(H2,22,27,28)
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149948
PNG
(CHEMBL3770816)
Show SMILES C[C@@H](NC(=O)OCCBr)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C21H19BrN4O4S/c22-15-7-10-19(24-13-15)26-21(28)12-11-20(27)25-16-8-5-14(6-9-16)17-3-1-2-4-18(17)31(23,29)30/h1-10,13H,11-12H2,(H,25,27)(H2,23,29,30)(H,24,26,28)
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n/an/a 1.14E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149939
PNG
(CHEMBL3769807)
Show SMILES C[C@@H](NC(=O)OCCCl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/t28-/m0/s1
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n/an/a 1.27E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149961
PNG
(CHEMBL3770054)
Show SMILES CC(C)COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H20BrN3O4S/c23-16-7-11-18(12-8-16)26-22(28)14-13-21(27)25-17-9-5-15(6-10-17)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 1.29E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149958
PNG
(CHEMBL3770152)
Show SMILES CCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C23H21ClN4O5S2/c24-18-9-10-20-17(13-18)14-22(28-20)35(32,33)27-12-11-26-23(29)16-7-5-15(6-8-16)19-3-1-2-4-21(19)34(25,30)31/h1-10,13-14,27-28H,11-12H2,(H,26,29)(H2,25,30,31)
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n/an/a 1.31E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149956
PNG
(CHEMBL3770401)
Show SMILES COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C27H29BrN6O5S/c28-19-9-12-24(31-16-19)34-25(35)14-22(33-26(36)18-4-3-13-30-15-18)27(37)32-20-10-7-17(8-11-20)21-5-1-2-6-23(21)40(29,38)39/h1-2,5-12,16,18,22,30H,3-4,13-15H2,(H,32,37)(H,33,36)(H2,29,38,39)(H,31,34,35)
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n/an/a 1.36E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149960
PNG
(CHEMBL3771281)
Show SMILES CC(C)OC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C30H34BrN5O3/c1-35(2)20-23-8-4-5-9-25(23)21-10-12-22(13-11-21)29(38)33-26(30(39)36-16-6-3-7-17-36)18-28(37)34-27-15-14-24(31)19-32-27/h4-5,8-15,19,26H,3,6-7,16-18,20H2,1-2H3,(H,33,38)(H,32,34,37)/t26-/m0/s1
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n/an/a 1.65E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149957
PNG
(CHEMBL3769730)
Show SMILES CCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C26H26BrN5O7S2/c27-19-9-10-23(29-16-19)31-24(33)15-21(26(35)32-11-13-40(36,37)14-12-32)30-25(34)18-7-5-17(6-8-18)20-3-1-2-4-22(20)41(28,38)39/h1-10,16,21H,11-15H2,(H,30,34)(H2,28,38,39)(H,29,31,33)
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n/an/a 2.01E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149962
PNG
(CHEMBL3770856)
Show SMILES C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C20H18ClN3O4S2/c21-18-10-9-16(29-18)20(26)23-12-11-19(25)24-14-7-5-13(6-8-14)15-3-1-2-4-17(15)30(22,27)28/h1-10H,11-12H2,(H,23,26)(H,24,25)(H2,22,27,28)
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n/an/a 2.31E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149953
PNG
(CHEMBL3771027)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)C(F)F)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H36ClN5O4/c33-26-12-13-29(34-21-26)36-30(39)20-28(32(41)38-14-4-1-5-15-38)35-31(40)24-10-8-23(9-11-24)27-7-3-2-6-25(27)22-37-16-18-42-19-17-37/h2-3,6-13,21,28H,1,4-5,14-20,22H2,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149951
PNG
(CHEMBL3771191)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)Cl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C23H23N3O5S/c1-31-19-12-10-18(11-13-19)23(28)26-15-14-25-22(27)17-8-6-16(7-9-17)20-4-2-3-5-21(20)32(24,29)30/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 2.56E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149960
PNG
(CHEMBL3771281)
Show SMILES CC(C)OC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C30H34BrN5O3/c1-35(2)20-23-8-4-5-9-25(23)21-10-12-22(13-11-21)29(38)33-26(30(39)36-16-6-3-7-17-36)18-28(37)34-27-15-14-24(31)19-32-27/h4-5,8-15,19,26H,3,6-7,16-18,20H2,1-2H3,(H,33,38)(H,32,34,37)/t26-/m0/s1
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n/an/a 3.27E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149958
PNG
(CHEMBL3770152)
Show SMILES CCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C23H21ClN4O5S2/c24-18-9-10-20-17(13-18)14-22(28-20)35(32,33)27-12-11-26-23(29)16-7-5-15(6-8-16)19-3-1-2-4-21(19)34(25,30)31/h1-10,13-14,27-28H,11-12H2,(H,26,29)(H2,25,30,31)
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n/an/a 3.46E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149948
PNG
(CHEMBL3770816)
Show SMILES C[C@@H](NC(=O)OCCBr)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C21H19BrN4O4S/c22-15-7-10-19(24-13-15)26-21(28)12-11-20(27)25-16-8-5-14(6-9-16)17-3-1-2-4-18(17)31(23,29)30/h1-10,13H,11-12H2,(H,25,27)(H2,23,29,30)(H,24,26,28)
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PubMed
n/an/a 3.84E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 3.84E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149949
PNG
(CHEMBL3769638)
Show SMILES C[C@@H](NC(=O)OCCCCl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H21N3O4S/c23-30(28,29)20-9-5-4-8-19(20)16-10-12-18(13-11-16)22(27)25-15-14-24-21(26)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,26)(H,25,27)(H2,23,28,29)
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n/an/a 3.88E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149961
PNG
(CHEMBL3770054)
Show SMILES CC(C)COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H20BrN3O4S/c23-16-7-11-18(12-8-16)26-22(28)14-13-21(27)25-17-9-5-15(6-10-17)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 4.02E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149952
PNG
(CHEMBL3770851)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)F)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 4.05E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149959
PNG
(CHEMBL3769959)
Show SMILES CCCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C27H28BrN5O5S/c28-20-12-13-24(30-17-20)32-25(34)16-22(27(36)33-14-4-1-5-15-33)31-26(35)19-10-8-18(9-11-19)21-6-2-3-7-23(21)39(29,37)38/h2-3,6-13,17,22H,1,4-5,14-16H2,(H,31,35)(H2,29,37,38)(H,30,32,34)
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n/an/a 4.09E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149939
PNG
(CHEMBL3769807)
Show SMILES C[C@@H](NC(=O)OCCCl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/t28-/m0/s1
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n/an/a 4.12E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 5.61E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149955
PNG
(CHEMBL3770297)
Show SMILES COCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H20ClN3O4S/c23-17-9-11-18(12-10-17)26-21(27)13-14-25-22(28)16-7-5-15(6-8-16)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,28)(H,26,27)(H2,24,29,30)
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n/an/a 5.62E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149952
PNG
(CHEMBL3770851)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)F)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H38BrN5O4/c1-37(18-19-42-2)22-25-8-4-5-9-27(25)23-10-12-24(13-11-23)31(40)35-28(32(41)38-16-6-3-7-17-38)20-30(39)36-29-15-14-26(33)21-34-29/h4-5,8-15,21,28H,3,6-7,16-20,22H2,1-2H3,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 6.34E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149955
PNG
(CHEMBL3770297)
Show SMILES COCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H20ClN3O4S/c23-17-9-11-18(12-10-17)26-21(27)13-14-25-22(28)16-7-5-15(6-8-16)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,28)(H,26,27)(H2,24,29,30)
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n/an/a 6.63E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149954
PNG
(CHEMBL3770408)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H36BrN5O3/c33-26-14-15-29(34-21-26)36-30(39)20-28(32(41)38-18-4-1-5-19-38)35-31(40)24-12-10-23(11-13-24)27-9-3-2-8-25(27)22-37-16-6-7-17-37/h2-3,8-15,21,28H,1,4-7,16-20,22H2,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 7.45E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149949
PNG
(CHEMBL3769638)
Show SMILES C[C@@H](NC(=O)OCCCCl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H21N3O4S/c23-30(28,29)20-9-5-4-8-19(20)16-10-12-18(13-11-16)22(27)25-15-14-24-21(26)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,26)(H,25,27)(H2,23,28,29)
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n/an/a 8.05E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149954
PNG
(CHEMBL3770408)
Show SMILES C[C@@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C32H36BrN5O3/c33-26-14-15-29(34-21-26)36-30(39)20-28(32(41)38-18-4-1-5-19-38)35-31(40)24-12-10-23(11-13-24)27-9-3-2-8-25(27)22-37-16-6-7-17-37/h2-3,8-15,21,28H,1,4-7,16-20,22H2,(H,35,40)(H,34,36,39)/t28-/m1/s1
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n/an/a 8.19E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50149956
PNG
(CHEMBL3770401)
Show SMILES COC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C27H29BrN6O5S/c28-19-9-12-24(31-16-19)34-25(35)14-22(33-26(36)18-4-3-13-30-15-18)27(37)32-20-10-7-17(8-11-20)21-5-1-2-6-23(21)40(29,38)39/h1-2,5-12,16,18,22,30H,3-4,13-15H2,(H,32,37)(H,33,36)(H2,29,38,39)(H,31,34,35)
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n/an/a 9.03E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by spectrophotometric-based Ellman's method


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50149950
PNG
(CHEMBL3770572)
Show SMILES C[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H20ClN3O4S/c23-18-11-9-17(10-12-18)22(28)26-14-13-25-21(27)16-7-5-15(6-8-16)19-3-1-2-4-20(19)31(24,29)30/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,24,29,30)
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n/an/a 9.22E+4n/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


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


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%