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PubMed code 26947607

Compile data set for download or QSAR
Found 18 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))		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 15n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157809
PNG
(CHEMBL3785633)
Show SMILES CCN(CCCCCCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
Show InChI InChI=1S/C34H44N2O5/c1-5-36(25-29-12-8-9-13-33(29)40-4)21-11-7-6-10-20-35-34(37)26-41-30-18-16-27(17-19-30)14-15-28-22-31(38-2)24-32(23-28)39-3/h8-9,12-19,22-24H,5-7,10-11,20-21,25-26H2,1-4H3,(H,35,37)/b15-14+
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n/an/a 60n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157713
PNG
(CHEMBL3787251)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCCCN(C)Cc3ccccc3OC)cc2)c1
Show InChI InChI=1S/C31H38N2O5/c1-33(22-26-9-5-6-10-30(26)37-4)18-8-7-17-32-31(34)23-38-27-15-13-24(14-16-27)11-12-25-19-28(35-2)21-29(20-25)36-3/h5-6,9-16,19-21H,7-8,17-18,22-23H2,1-4H3,(H,32,34)/b12-11+
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n/an/a 510n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157805
PNG
(CHEMBL3786787)
Show SMILES CCN(CCCCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
Show InChI InChI=1S/C32H40N2O5/c1-5-34(23-27-10-6-7-11-31(27)38-4)19-9-8-18-33-32(35)24-39-28-16-14-25(15-17-28)12-13-26-20-29(36-2)22-30(21-26)37-3/h6-7,10-17,20-22H,5,8-9,18-19,23-24H2,1-4H3,(H,33,35)/b13-12+
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n/an/a 540n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157716
PNG
(CHEMBL3786817)
Show SMILES CCN(CCCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
Show InChI InChI=1S/C31H38N2O5/c1-5-33(22-26-9-6-7-10-30(26)37-4)18-8-17-32-31(34)23-38-27-15-13-24(14-16-27)11-12-25-19-28(35-2)21-29(20-25)36-3/h6-7,9-16,19-21H,5,8,17-18,22-23H2,1-4H3,(H,32,34)/b12-11+
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n/an/a 2.69E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157714
PNG
(CHEMBL3785308)
Show SMILES CCN(CCCCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
Show InChI InChI=1S/C31H38N2O4/c1-4-33(23-26-10-6-5-7-11-26)19-9-8-18-32-31(34)24-37-28-16-14-25(15-17-28)12-13-27-20-29(35-2)22-30(21-27)36-3/h5-7,10-17,20-22H,4,8-9,18-19,23-24H2,1-3H3,(H,32,34)/b13-12+
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n/an/a 2.86E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157807
PNG
(CHEMBL3786464)
Show SMILES CCN(CCCCCCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
Show InChI InChI=1S/C33H42N2O4/c1-4-35(25-28-12-8-7-9-13-28)21-11-6-5-10-20-34-33(36)26-39-30-18-16-27(17-19-30)14-15-29-22-31(37-2)24-32(23-29)38-3/h7-9,12-19,22-24H,4-6,10-11,20-21,25-26H2,1-3H3,(H,34,36)/b15-14+
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n/an/a 3.29E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM11682
PNG
(2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r|
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 4.45E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157808
PNG
(CHEMBL3786968)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCCCCCN(C)Cc3ccccc3OC)cc2)c1
Show InChI InChI=1S/C33H42N2O5/c1-35(24-28-11-7-8-12-32(28)39-4)20-10-6-5-9-19-34-33(36)25-40-29-17-15-26(16-18-29)13-14-27-21-30(37-2)23-31(22-27)38-3/h7-8,11-18,21-23H,5-6,9-10,19-20,24-25H2,1-4H3,(H,34,36)/b14-13+
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n/an/a 4.92E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157733
PNG
(CHEMBL3787450)
Show SMILES CCN(CCCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-4-32(22-25-9-6-5-7-10-25)18-8-17-31-30(33)23-36-27-15-13-24(14-16-27)11-12-26-19-28(34-2)21-29(20-26)35-3/h5-7,9-16,19-21H,4,8,17-18,22-23H2,1-3H3,(H,31,33)/b12-11+
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n/an/a 8.22E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157732
PNG
(CHEMBL3786423)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCCN(C)Cc3ccccc3OC)cc2)c1
Show InChI InChI=1S/C30H36N2O5/c1-32(21-25-8-5-6-9-29(25)36-4)17-7-16-31-30(33)22-37-26-14-12-23(13-15-26)10-11-24-18-27(34-2)20-28(19-24)35-3/h5-6,8-15,18-20H,7,16-17,21-22H2,1-4H3,(H,31,33)/b11-10+
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n/an/a 8.52E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157715
PNG
(CHEMBL3786615)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCCCN(C)Cc3ccccc3)cc2)c1
Show InChI InChI=1S/C30H36N2O4/c1-32(22-25-9-5-4-6-10-25)18-8-7-17-31-30(33)23-36-27-15-13-24(14-16-27)11-12-26-19-28(34-2)21-29(20-26)35-3/h4-6,9-16,19-21H,7-8,17-18,22-23H2,1-3H3,(H,31,33)/b12-11+
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n/an/a 9.61E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157735
PNG
(CHEMBL3785337)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCCN(C)Cc3ccccc3)cc2)c1
Show InChI InChI=1S/C29H34N2O4/c1-31(21-24-8-5-4-6-9-24)17-7-16-30-29(32)22-35-26-14-12-23(13-15-26)10-11-25-18-27(33-2)20-28(19-25)34-3/h4-6,8-15,18-20H,7,16-17,21-22H2,1-3H3,(H,30,32)/b11-10+
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n/an/a 1.34E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157750
PNG
(CHEMBL3785365)
Show SMILES CCN(CCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
Show InChI InChI=1S/C30H36N2O5/c1-5-32(21-25-8-6-7-9-29(25)36-4)17-16-31-30(33)22-37-26-14-12-23(13-15-26)10-11-24-18-27(34-2)20-28(19-24)35-3/h6-15,18-20H,5,16-17,21-22H2,1-4H3,(H,31,33)/b11-10+
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n/an/a 1.75E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157806
PNG
(CHEMBL3787426)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCCCCCN(C)Cc3ccccc3)cc2)c1
Show InChI InChI=1S/C32H40N2O4/c1-34(24-27-11-7-6-8-12-27)20-10-5-4-9-19-33-32(35)25-38-29-17-15-26(16-18-29)13-14-28-21-30(36-2)23-31(22-28)37-3/h6-8,11-18,21-23H,4-5,9-10,19-20,24-25H2,1-3H3,(H,33,35)/b14-13+
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n/an/a 2.07E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157802
PNG
(CHEMBL3786004)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCN(C)Cc3ccccc3OC)cc2)c1
Show InChI InChI=1S/C29H34N2O5/c1-31(20-24-7-5-6-8-28(24)35-4)16-15-30-29(32)21-36-25-13-11-22(12-14-25)9-10-23-17-26(33-2)19-27(18-23)34-3/h5-14,17-19H,15-16,20-21H2,1-4H3,(H,30,32)/b10-9+
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n/an/a 3.10E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157804
PNG
(CHEMBL3786642)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OCC(=O)NCCN(C)Cc3ccccc3)cc2)c1
Show InChI InChI=1S/C28H32N2O4/c1-30(20-23-7-5-4-6-8-23)16-15-29-28(31)21-34-25-13-11-22(12-14-25)9-10-24-17-26(32-2)19-27(18-24)33-3/h4-14,17-19H,15-16,20-21H2,1-3H3,(H,29,31)/b10-9+
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n/an/a 1.55E+5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50157803
PNG
(CHEMBL3786194)
Show SMILES CCN(CCNC(=O)COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
Show InChI InChI=1S/C29H34N2O4/c1-4-31(21-24-8-6-5-7-9-24)17-16-30-29(32)22-35-26-14-12-23(13-15-26)10-11-25-18-27(33-2)20-28(19-25)34-3/h5-15,18-20H,4,16-17,21-22H2,1-3H3,(H,30,32)/b11-10+
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n/an/a 2.18E+5n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide substrate after 15 mins by spectrophotometric method

Bioorg Med Chem Lett 26: 2035-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.079
BindingDB Entry DOI: 10.7270/Q29C70BB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%