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PubMed code 22142546

Compile data set for download or QSAR
Found 16 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))		BDBM50360916
PNG
(CHEMBL1935151)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(cc34)[N+]([O-])=O)c3ccncc3)C(=O)c2cc1OC
Show InChI InChI=1S/C28H24N4O6S/c1-37-22-9-16-12-27(25(33)18(16)11-23(22)38-2)24(15-5-7-29-8-6-15)21-13-39-14-31(21)28(27)19-10-17(32(35)36)3-4-20(19)30-26(28)34/h3-11,21,24H,12-14H2,1-2H3,(H,30,34)
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n/an/a 110n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
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 120n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360911
PNG
(CHEMBL1935146)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(Cl)cc34)c3ccncc3)C(=O)c2cc1OC
Show InChI InChI=1S/C28H24ClN3O4S/c1-35-22-9-16-12-27(25(33)18(16)11-23(22)36-2)24(15-5-7-30-8-6-15)21-13-37-14-32(21)28(27)19-10-17(29)3-4-20(19)31-26(28)34/h3-11,21,24H,12-14H2,1-2H3,(H,31,34)
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n/an/a 340n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360906
PNG
(CHEMBL1935141)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccccc34)c3ccncc3)C(=O)c2cc1OC
Show InChI InChI=1S/C28H25N3O4S/c1-34-22-11-17-13-27(25(32)18(17)12-23(22)35-2)24(16-7-9-29-10-8-16)21-14-36-15-31(21)28(27)19-5-3-4-6-20(19)30-26(28)33/h3-12,21,24H,13-15H2,1-2H3,(H,30,33)
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n/an/a 480n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360907
PNG
(CHEMBL1935142)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccccc34)c3ccc(F)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C29H25FN2O4S/c1-35-23-11-17-13-28(26(33)19(17)12-24(23)36-2)25(16-7-9-18(30)10-8-16)22-14-37-15-32(22)29(28)20-5-3-4-6-21(20)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
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n/an/a 1.12E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360917
PNG
(CHEMBL1935152)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(cc34)[N+]([O-])=O)c3ccc(F)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C29H24FN3O6S/c1-38-23-9-16-12-28(26(34)19(16)11-24(23)39-2)25(15-3-5-17(30)6-4-15)22-13-40-14-32(22)29(28)20-10-18(33(36)37)7-8-21(20)31-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,31,35)
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n/an/a 1.16E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360912
PNG
(CHEMBL1935147)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(Cl)cc34)c3ccc(F)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C29H24ClFN2O4S/c1-36-23-9-16-12-28(26(34)19(16)11-24(23)37-2)25(15-3-6-18(31)7-4-15)22-13-38-14-33(22)29(28)20-10-17(30)5-8-21(20)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35)
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n/an/a 1.56E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360918
PNG
(CHEMBL1935153)
Show SMILES COc1ccc(cc1OC)C1C2CSCN2C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C11Cc2cc(OC)c(OC)cc2C1=O
Show InChI InChI=1S/C31H29N3O8S/c1-39-23-8-5-16(9-24(23)40-2)27-22-14-43-15-33(22)31(20-11-18(34(37)38)6-7-21(20)32-29(31)36)30(27)13-17-10-25(41-3)26(42-4)12-19(17)28(30)35/h5-12,22,27H,13-15H2,1-4H3,(H,32,36)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360919
PNG
(CHEMBL1935154)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(cc34)[N+]([O-])=O)c3ccccc3Cl)C(=O)c2cc1OC
Show InChI InChI=1S/C29H24ClN3O6S/c1-38-23-9-15-12-28(26(34)18(15)11-24(23)39-2)25(17-5-3-4-6-20(17)30)22-13-40-14-32(22)29(28)19-10-16(33(36)37)7-8-21(19)31-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,31,35)
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n/an/a 2.12E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360913
PNG
(CHEMBL1935148)
Show SMILES COc1ccc(cc1OC)C1C2CSCN2C2(C(=O)Nc3ccc(Cl)cc23)C11Cc2cc(OC)c(OC)cc2C1=O
Show InChI InChI=1S/C31H29ClN2O6S/c1-37-23-8-5-16(9-24(23)38-2)27-22-14-41-15-34(22)31(20-11-18(32)6-7-21(20)33-29(31)36)30(27)13-17-10-25(39-3)26(40-4)12-19(17)28(30)35/h5-12,22,27H,13-15H2,1-4H3,(H,33,36)
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n/an/a 2.24E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360915
PNG
(CHEMBL1935150)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(Cl)cc34)c3ccccc3)C(=O)c2cc1OC
Show InChI InChI=1S/C29H25ClN2O4S/c1-35-23-10-17-13-28(26(33)19(17)12-24(23)36-2)25(16-6-4-3-5-7-16)22-14-37-15-32(22)29(28)20-11-18(30)8-9-21(20)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360920
PNG
(CHEMBL1935155)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(cc34)[N+]([O-])=O)c3ccccc3)C(=O)c2cc1OC
Show InChI InChI=1S/C29H25N3O6S/c1-37-23-10-17-13-28(26(33)19(17)12-24(23)38-2)25(16-6-4-3-5-7-16)22-14-39-15-31(22)29(28)20-11-18(32(35)36)8-9-21(20)30-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,30,34)
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n/an/a 3.16E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360914
PNG
(CHEMBL1935149)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccc(Cl)cc34)c3ccccc3Cl)C(=O)c2cc1OC
Show InChI InChI=1S/C29H24Cl2N2O4S/c1-36-23-9-15-12-28(26(34)18(15)11-24(23)37-2)25(17-5-3-4-6-20(17)31)22-13-38-14-33(22)29(28)19-10-16(30)7-8-21(19)32-27(29)35/h3-11,22,25H,12-14H2,1-2H3,(H,32,35)
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n/an/a 3.28E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360910
PNG
(CHEMBL1935145)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccccc34)c3ccccc3)C(=O)c2cc1OC
Show InChI InChI=1S/C29H26N2O4S/c1-34-23-12-18-14-28(26(32)19(18)13-24(23)35-2)25(17-8-4-3-5-9-17)22-15-36-16-31(22)29(28)20-10-6-7-11-21(20)30-27(29)33/h3-13,22,25H,14-16H2,1-2H3,(H,30,33)
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n/an/a 5.80E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360908
PNG
(CHEMBL1935143)
Show SMILES COc1ccc(cc1OC)C1C2CSCN2C2(C(=O)Nc3ccccc23)C11Cc2cc(OC)c(OC)cc2C1=O
Show InChI InChI=1S/C31H30N2O6S/c1-36-23-10-9-17(11-24(23)37-2)27-22-15-40-16-33(22)31(20-7-5-6-8-21(20)32-29(31)35)30(27)14-18-12-25(38-3)26(39-4)13-19(18)28(30)34/h5-13,22,27H,14-16H2,1-4H3,(H,32,35)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50360909
PNG
(CHEMBL1935144)
Show SMILES COc1cc2CC3(C(C4CSCN4C33C(=O)Nc4ccccc34)c3ccccc3Cl)C(=O)c2cc1OC
Show InChI InChI=1S/C29H25ClN2O4S/c1-35-23-11-16-13-28(26(33)18(16)12-24(23)36-2)25(17-7-3-5-9-20(17)30)22-14-37-15-32(22)29(28)19-8-4-6-10-21(19)31-27(29)34/h3-12,22,25H,13-15H2,1-2H3,(H,31,34)
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n/an/a 8.32E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate measured every sec for 2 mins by Ellman's method

Bioorg Med Chem Lett 22: 508-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.087
BindingDB Entry DOI: 10.7270/Q21Z44WD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%