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PubMed code 26363872

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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131762
PNG
(CHEMBL3633865)
Show SMILES [Br-].COc1cccc2cc(oc12)C(=O)\C=C\c1ccc[n+](Cc2ccccc2Br)c1
Show InChI InChI=1S/C24H19BrNO3.BrH/c1-28-22-10-4-8-18-14-23(29-24(18)22)21(27)12-11-17-6-5-13-26(15-17)16-19-7-2-3-9-20(19)25;/h2-15H,16H2,1H3;1H/q+1;/p-1/b12-11+;
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n/an/a 27n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131771
PNG
(CHEMBL3633525)
Show SMILES [Br-].Brc1ccccc1C[n+]1cccc(\C=C\C(=O)c2cc3ccccc3o2)c1
Show InChI InChI=1S/C23H17BrNO2.BrH/c24-20-9-3-1-8-19(20)16-25-13-5-6-17(15-25)11-12-21(26)23-14-18-7-2-4-10-22(18)27-23;/h1-15H,16H2;1H/q+1;/p-1/b12-11+;
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n/an/a 35n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131718
PNG
(CHEMBL3633870)
Show SMILES [Br-].Brc1ccccc1C[n+]1ccc(\C=C\C(=O)c2cc3ccccc3o2)cc1
Show InChI InChI=1S/C23H17BrNO2.BrH/c24-20-7-3-1-6-19(20)16-25-13-11-17(12-14-25)9-10-21(26)23-15-18-5-2-4-8-22(18)27-23;/h1-15H,16H2;1H/q+1;/p-1/b10-9+;
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n/an/a 41n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131772
PNG
(CHEMBL3633524)
Show SMILES [Br-].O=C(\C=C\c1ccc[n+](Cc2ccccc2)c1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H18NO2.BrH/c25-21(23-15-20-10-4-5-11-22(20)26-23)13-12-19-9-6-14-24(17-19)16-18-7-2-1-3-8-18;/h1-15,17H,16H2;1H/q+1;/p-1/b13-12+;
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n/an/a 58n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131758
PNG
(CHEMBL3633869)
Show SMILES [Br-].O=C(\C=C\c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H18NO2.BrH/c25-21(23-16-20-8-4-5-9-22(20)26-23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19;/h1-16H,17H2;1H/q+1;/p-1/b11-10+;
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n/an/a 64n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131770
PNG
(CHEMBL3633857)
Show SMILES [Br-].Brc1ccc(C[n+]2cccc(\C=C\C(=O)c3cc4ccccc4o3)c2)cc1
Show InChI InChI=1S/C23H17BrNO2.BrH/c24-20-10-7-18(8-11-20)16-25-13-3-4-17(15-25)9-12-21(26)23-14-19-5-1-2-6-22(19)27-23;/h1-15H,16H2;1H/q+1;/p-1/b12-9+;
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n/an/a 357n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131764
PNG
(CHEMBL3633863)
Show SMILES [Cl-].Clc1ccc(C[n+]2cccc(\C=C\C(=O)c3cc4cc(Br)ccc4o3)c2)cc1Cl
Show InChI InChI=1S/C23H15BrCl2NO2.ClH/c24-18-5-8-22-17(11-18)12-23(29-22)21(28)7-4-15-2-1-9-27(13-15)14-16-3-6-19(25)20(26)10-16;/h1-13H,14H2;1H/q+1;/p-1/b7-4+;
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n/an/a 786n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131759
PNG
(CHEMBL3633868)
Show SMILES [Cl-].COc1cccc2cc(oc12)C(=O)\C=C\c1ccc[n+](Cc2cccc(Cl)c2Cl)c1
Show InChI InChI=1S/C24H18Cl2NO3.ClH/c1-29-21-9-3-6-17-13-22(30-24(17)21)20(28)11-10-16-5-4-12-27(14-16)15-18-7-2-8-19(25)23(18)26;/h2-14H,15H2,1H3;1H/q+1;/p-1/b11-10+;
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n/an/a 985n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131767
PNG
(CHEMBL3633860)
Show SMILES [Br-].Brc1ccc2oc(cc2c1)C(=O)\C=C\c1ccc[n+](Cc2ccccc2Br)c1
Show InChI InChI=1S/C23H16Br2NO2.BrH/c24-19-8-10-22-18(12-19)13-23(28-22)21(27)9-7-16-4-3-11-26(14-16)15-17-5-1-2-6-20(17)25;/h1-14H,15H2;1H/q+1;/p-1/b9-7+;
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n/an/a 2.15E+3n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131765
PNG
(CHEMBL3633862)
Show SMILES [Cl-].Clc1cccc(C[n+]2cccc(\C=C\C(=O)c3cc4cc(Br)ccc4o3)c2)c1Cl
Show InChI InChI=1S/C23H15BrCl2NO2.ClH/c24-18-7-9-21-17(11-18)12-22(29-21)20(28)8-6-15-3-2-10-27(13-15)14-16-4-1-5-19(25)23(16)26;/h1-13H,14H2;1H/q+1;/p-1/b8-6+;
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n/an/a 2.85E+3n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131717
PNG
(CHEMBL3633871)
Show SMILES [Cl-].Clc1cccc(C[n+]2ccc(\C=C\C(=O)c3cc4ccccc4o3)cc2)c1Cl
Show InChI InChI=1S/C23H16Cl2NO2.ClH/c24-19-6-3-5-18(23(19)25)15-26-12-10-16(11-13-26)8-9-20(27)22-14-17-4-1-2-7-21(17)28-22;/h1-14H,15H2;1H/q+1;/p-1/b9-8+;
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n/an/a 3.12E+3n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131763
PNG
(CHEMBL3633864)
Show SMILES [Br-].COc1cccc2cc(oc12)C(=O)\C=C\c1ccc[n+](Cc2ccccc2)c1
Show InChI InChI=1S/C24H20NO3.BrH/c1-27-22-11-5-10-20-15-23(28-24(20)22)21(26)13-12-19-9-6-14-25(17-19)16-18-7-3-2-4-8-18;/h2-15,17H,16H2,1H3;1H/q+1;/p-1/b13-12+;
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n/an/a 3.89E+3n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131768
PNG
(CHEMBL3633859)
Show SMILES [Br-].Brc1ccc2oc(cc2c1)C(=O)\C=C\c1ccc[n+](Cc2ccccc2)c1
Show InChI InChI=1S/C23H17BrNO2.BrH/c24-20-9-11-22-19(13-20)14-23(27-22)21(26)10-8-18-7-4-12-25(16-18)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b10-8+;
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n/an/a 5.41E+3n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131715
PNG
(CHEMBL3633872)
Show SMILES [Br-].Brc1ccc2oc(cc2c1)C(=O)\C=C\c1cc[n+](Cc2ccccc2)cc1
Show InChI InChI=1S/C23H17BrNO2.BrH/c24-20-7-9-22-19(14-20)15-23(27-22)21(26)8-6-17-10-12-25(13-11-17)16-18-4-2-1-3-5-18;/h1-15H,16H2;1H/q+1;/p-1/b8-6+;
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n/an/a 5.96E+3n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131761
PNG
(CHEMBL3633866)
Show SMILES [Br-].COc1cccc2cc(oc12)C(=O)\C=C\c1ccc[n+](Cc2ccc(Br)cc2)c1
Show InChI InChI=1S/C24H19BrNO3.BrH/c1-28-22-6-2-5-19-14-23(29-24(19)22)21(27)12-9-17-4-3-13-26(15-17)16-18-7-10-20(25)11-8-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b12-9+;
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n/an/a 1.07E+4n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131760
PNG
(CHEMBL3633867)
Show SMILES [Cl-].COc1cccc2cc(oc12)C(=O)\C=C\c1ccc[n+](Cc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C24H19ClNO3.ClH/c1-28-22-6-2-5-19-14-23(29-24(19)22)21(27)12-9-17-4-3-13-26(15-17)16-18-7-10-20(25)11-8-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b12-9+;
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n/an/a 1.12E+4n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131769
PNG
(CHEMBL3633858)
Show SMILES [Br-].[O-][N+](=O)c1ccc(C[n+]2cccc(\C=C\C(=O)c3cc4ccccc4o3)c2)cc1
Show InChI InChI=1S/C23H17N2O4.BrH/c26-21(23-14-19-5-1-2-6-22(19)29-23)12-9-17-4-3-13-24(15-17)16-18-7-10-20(11-8-18)25(27)28;/h1-15H,16H2;1H/q+1;/p-1/b12-9+;
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n/an/a 2.92E+4n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50131766
PNG
(CHEMBL3633861)
Show SMILES [Br-].Brc1ccc(C[n+]2cccc(\C=C\C(=O)c3cc4cc(Br)ccc4o3)c2)cc1
Show InChI InChI=1S/C23H16Br2NO2.BrH/c24-19-6-3-17(4-7-19)15-26-11-1-2-16(14-26)5-9-21(27)23-13-18-12-20(25)8-10-22(18)28-23;/h1-14H,15H2;1H/q+1;/p-1/b9-5+;
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UniChem

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Article
PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%