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PubMed code 25636055

Compile data set for download or QSAR
Found 13 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))
BDBM50072951
PNG
(CHEMBL3410478)
Show SMILES COc1ccc2n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C24H19ClN4O2/c1-31-19-10-11-23-21(12-19)24(30)20-4-2-3-5-22(20)29(23)15-18-14-28(27-26-18)13-16-6-8-17(25)9-7-16/h2-12,14H,13,15H2,1H3
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PubMed
n/an/a 7.31E+3n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072947
PNG
(CHEMBL3410483)
Show SMILES Cc1ccc2n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C24H19ClN4O/c1-16-6-11-23-21(12-16)24(30)20-4-2-3-5-22(20)29(23)15-19-14-28(27-26-19)13-17-7-9-18(25)10-8-17/h2-12,14H,13,15H2,1H3
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n/an/a 1.08E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
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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PubMed
n/an/a 1.11E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072954
PNG
(CHEMBL3410475)
Show SMILES Clc1ccc(Cn2cc(Cn3c4ccccc4c(=O)c4cc(Cl)ccc34)nn2)cc1
Show InChI InChI=1S/C23H16Cl2N4O/c24-16-7-5-15(6-8-16)12-28-13-18(26-27-28)14-29-21-4-2-1-3-19(21)23(30)20-11-17(25)9-10-22(20)29/h1-11,13H,12,14H2
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n/an/a 1.77E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072952
PNG
(CHEMBL3410477)
Show SMILES COc1ccc2n(Cc3cn(Cc4ccccc4)nn3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C24H20N4O2/c1-30-19-11-12-23-21(13-19)24(29)20-9-5-6-10-22(20)28(23)16-18-15-27(26-25-18)14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3
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n/an/a 2.40E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072946
PNG
(CHEMBL3410485)
Show SMILES Fc1cccc2c1n(Cc1cn(Cc3ccc(Cl)cc3)nn1)c1ccccc1c2=O
Show InChI InChI=1S/C23H16ClFN4O/c24-16-10-8-15(9-11-16)12-28-13-17(26-27-28)14-29-21-7-2-1-4-18(21)23(30)19-5-3-6-20(25)22(19)29/h1-11,13H,12,14H2
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n/an/a 2.45E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072953
PNG
(CHEMBL3410476)
Show SMILES [O-][N+](=O)c1ccc(Cn2cc(Cn3c4ccccc4c(=O)c4cc(Cl)ccc34)nn2)cc1
Show InChI InChI=1S/C23H16ClN5O3/c24-16-7-10-22-20(11-16)23(30)19-3-1-2-4-21(19)28(22)14-17-13-27(26-25-17)12-15-5-8-18(9-6-15)29(31)32/h1-11,13H,12,14H2
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n/an/a 3.83E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072949
PNG
(CHEMBL3410480)
Show SMILES Clc1ccc(Cn2cc(Cn3c4ccccc4c(=O)c4cc(Br)ccc34)nn2)cc1
Show InChI InChI=1S/C23H16BrClN4O/c24-16-7-10-22-20(11-16)23(30)19-3-1-2-4-21(19)29(22)14-18-13-28(27-26-18)12-15-5-8-17(25)9-6-15/h1-11,13H,12,14H2
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n/an/a 4.56E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072948
PNG
(CHEMBL3410481)
Show SMILES [O-][N+](=O)c1ccc(Cn2cc(Cn3c4ccccc4c(=O)c4cc(Br)ccc34)nn2)cc1
Show InChI InChI=1S/C23H16BrN5O3/c24-16-7-10-22-20(11-16)23(30)19-3-1-2-4-21(19)28(22)14-17-13-27(26-25-17)12-15-5-8-18(9-6-15)29(31)32/h1-11,13H,12,14H2
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n/an/a 5.28E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072956
PNG
(CHEMBL3410473)
Show SMILES Clc1ccc(Cn2cc(Cn3c4ccccc4c(=O)c4ccccc34)nn2)cc1
Show InChI InChI=1S/C23H17ClN4O/c24-17-11-9-16(10-12-17)13-27-14-18(25-26-27)15-28-21-7-3-1-5-19(21)23(29)20-6-2-4-8-22(20)28/h1-12,14H,13,15H2
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n/an/a 5.97E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072950
PNG
(CHEMBL3410479)
Show SMILES Brc1ccc2n(Cc3cn(Cc4ccccc4)nn3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C23H17BrN4O/c24-17-10-11-22-20(12-17)23(29)19-8-4-5-9-21(19)28(22)15-18-14-27(26-25-18)13-16-6-2-1-3-7-16/h1-12,14H,13,15H2
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n/an/a 6.81E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50072947
PNG
(CHEMBL3410483)
Show SMILES Cc1ccc2n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C24H19ClN4O/c1-16-6-11-23-21(12-16)24(30)20-4-2-3-5-22(20)29(23)15-19-14-28(27-26-19)13-17-7-9-18(25)10-8-17/h2-12,14H,13,15H2,1H3
PDB

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n/an/a 8.72E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50072955
PNG
(CHEMBL3410474)
Show SMILES Clc1ccc2n(Cc3cn(Cc4ccccc4)nn3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C23H17ClN4O/c24-17-10-11-22-20(12-17)23(29)19-8-4-5-9-21(19)28(22)15-18-14-27(26-25-18)13-16-6-2-1-3-7-16/h1-12,14H,13,15H2
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n/an/a 8.81E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method


Eur J Med Chem 92: 799-806 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.044
BindingDB Entry DOI: 10.7270/Q2XD13CP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%