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PubMed code 27072909

Compile data set for download or QSAR
Found 14 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))		BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18|
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 6.70n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156811
PNG
(CHEMBL3792491)
Show SMILES CCN(CCCCCCNC(=O)\C=C\c1ccc(O)c(OC)c1)Cc1ccccc1OC
Show InChI InChI=1S/C26H36N2O4/c1-4-28(20-22-11-7-8-12-24(22)31-2)18-10-6-5-9-17-27-26(30)16-14-21-13-15-23(29)25(19-21)32-3/h7-8,11-16,19,29H,4-6,9-10,17-18,20H2,1-3H3,(H,27,30)/b16-14+
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n/an/a 3.20E+3n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156809
PNG
(CHEMBL3793666)
Show SMILES CCN(CCCCCCNC(=O)\C=C\c1ccc(O)c(OC)c1)Cc1ccccc1
Show InChI InChI=1S/C25H34N2O3/c1-3-27(20-22-11-7-6-8-12-22)18-10-5-4-9-17-26-25(29)16-14-21-13-15-23(28)24(19-21)30-2/h6-8,11-16,19,28H,3-5,9-10,17-18,20H2,1-2H3,(H,26,29)/b16-14+
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n/an/a 8.20E+3n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156810
PNG
(CHEMBL3792478)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCN(C)Cc2ccccc2OC)ccc1O
Show InChI InChI=1S/C25H34N2O4/c1-27(19-21-10-6-7-11-23(21)30-2)17-9-5-4-8-16-26-25(29)15-13-20-12-14-22(28)24(18-20)31-3/h6-7,10-15,18,28H,4-5,8-9,16-17,19H2,1-3H3,(H,26,29)/b15-13+
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n/an/a 8.50E+3n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156807
PNG
(CHEMBL3792769)
Show SMILES CCN(CCCCNC(=O)\C=C\c1ccc(O)c(OC)c1)Cc1ccccc1OC
Show InChI InChI=1S/C24H32N2O4/c1-4-26(18-20-9-5-6-10-22(20)29-2)16-8-7-15-25-24(28)14-12-19-11-13-21(27)23(17-19)30-3/h5-6,9-14,17,27H,4,7-8,15-16,18H2,1-3H3,(H,25,28)/b14-12+
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n/an/a 8.60E+3n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156808
PNG
(CHEMBL3792814)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCN(C)Cc2ccccc2)ccc1O
Show InChI InChI=1S/C24H32N2O3/c1-26(19-21-10-6-5-7-11-21)17-9-4-3-8-16-25-24(28)15-13-20-12-14-22(27)23(18-20)29-2/h5-7,10-15,18,27H,3-4,8-9,16-17,19H2,1-2H3,(H,25,28)/b15-13+
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n/an/a 1.51E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156803
PNG
(CHEMBL3794062)
Show SMILES CCN(CCCNC(=O)\C=C\c1ccc(O)c(OC)c1)Cc1ccccc1OC
Show InChI InChI=1S/C23H30N2O4/c1-4-25(17-19-8-5-6-9-21(19)28-2)15-7-14-24-23(27)13-11-18-10-12-20(26)22(16-18)29-3/h5-6,8-13,16,26H,4,7,14-15,17H2,1-3H3,(H,24,27)/b13-11+
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n/an/a 1.59E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156805
PNG
(CHEMBL3792466)
Show SMILES CCN(CCCCNC(=O)\C=C\c1ccc(O)c(OC)c1)Cc1ccccc1
Show InChI InChI=1S/C23H30N2O3/c1-3-25(18-20-9-5-4-6-10-20)16-8-7-15-24-23(27)14-12-19-11-13-21(26)22(17-19)28-2/h4-6,9-14,17,26H,3,7-8,15-16,18H2,1-2H3,(H,24,27)/b14-12+
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n/an/a 1.65E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156806
PNG
(CHEMBL3793187)
Show SMILES COc1cc(\C=C\C(=O)NCCCCN(C)Cc2ccccc2OC)ccc1O
Show InChI InChI=1S/C23H30N2O4/c1-25(17-19-8-4-5-9-21(19)28-2)15-7-6-14-24-23(27)13-11-18-10-12-20(26)22(16-18)29-3/h4-5,8-13,16,26H,6-7,14-15,17H2,1-3H3,(H,24,27)/b13-11+
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n/an/a 1.80E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156802
PNG
(CHEMBL3794260)
Show SMILES COc1cc(\C=C\C(=O)NCCCN(C)Cc2ccccc2OC)ccc1O
Show InChI InChI=1S/C22H28N2O4/c1-24(16-18-7-4-5-8-20(18)27-2)14-6-13-23-22(26)12-10-17-9-11-19(25)21(15-17)28-3/h4-5,7-12,15,25H,6,13-14,16H2,1-3H3,(H,23,26)/b12-10+
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n/an/a 2.51E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156804
PNG
(CHEMBL3792591)
Show SMILES COc1cc(\C=C\C(=O)NCCCCN(C)Cc2ccccc2)ccc1O
Show InChI InChI=1S/C22H28N2O3/c1-24(17-19-8-4-3-5-9-19)15-7-6-14-23-22(26)13-11-18-10-12-20(25)21(16-18)27-2/h3-5,8-13,16,25H,6-7,14-15,17H2,1-2H3,(H,23,26)/b13-11+
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n/an/a 2.96E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156801
PNG
(CHEMBL3793017)
Show SMILES CCN(CCCNC(=O)\C=C\c1ccc(O)c(OC)c1)Cc1ccccc1
Show InChI InChI=1S/C22H28N2O3/c1-3-24(17-19-8-5-4-6-9-19)15-7-14-23-22(26)13-11-18-10-12-20(25)21(16-18)27-2/h4-6,8-13,16,25H,3,7,14-15,17H2,1-2H3,(H,23,26)/b13-11+
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n/an/a 3.14E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50156800
PNG
(CHEMBL3793476)
Show SMILES COc1cc(\C=C\C(=O)NCCCN(C)Cc2ccccc2)ccc1O
Show InChI InChI=1S/C21H26N2O3/c1-23(16-18-7-4-3-5-8-18)14-6-13-22-21(25)12-10-17-9-11-19(24)20(15-17)26-2/h3-5,7-12,15,24H,6,13-14,16H2,1-2H3,(H,22,25)/b12-10+
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n/an/a 3.47E+4n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50214744
PNG
((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic aci...)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1O
Show InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Nanyang Normal University

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 15 mins before acetylthiocholine chloride substrate addition by Ellman assay

Bioorg Med Chem Lett 26: 2539-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.086
BindingDB Entry DOI: 10.7270/Q2QN68P7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%