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PubMed code 22075233

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))		BDBM50359672
PNG
(CHEMBL1929262)
Show SMILES CCCc1ccccc1OCC(O)COc1ccc(C=C2SC(S)=NC2=O)cc1 |w:19.19,c:24|
Show InChI InChI=1S/C22H23NO4S2/c1-2-5-16-6-3-4-7-19(16)27-14-17(24)13-26-18-10-8-15(9-11-18)12-20-21(25)23-22(28)29-20/h3-4,6-12,17,24H,2,5,13-14H2,1H3,(H,23,25,28)
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n/an/a 5.14E+3n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359675
PNG
(CHEMBL1929264)
Show SMILES CCCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C=C2SC(O)=NC2=O)cc1 |r,w:27.28,c:33|
Show InChI InChI=1S/C29H27N3O4S/c1-2-8-21-11-6-7-12-23(21)30-27(34)24(17-19-9-4-3-5-10-19)31-26(33)22-15-13-20(14-16-22)18-25-28(35)32-29(36)37-25/h3-7,9-16,18,24H,2,8,17H2,1H3,(H,30,34)(H,31,33)(H,32,35,36)/t24-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359680
PNG
(CHEMBL1929269)
Show SMILES CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |r,w:26.26,c:31|
Show InChI InChI=1S/C27H31N3O4S2/c1-5-8-18-9-6-7-10-20(18)28-24(32)21(16-34-27(2,3)4)29-23(31)19-13-11-17(12-14-19)15-22-25(33)30-26(35)36-22/h6-7,9-15,21H,5,8,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33,35)/t21-/m0/s1
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n/an/a 2.16E+4n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359683
PNG
(CHEMBL1929272)
Show SMILES CCCc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |r,w:29.30,c:35|
Show InChI InChI=1S/C30H29N3O4S2/c1-2-8-22-11-6-7-12-24(22)31-28(35)25(19-37-18-21-9-4-3-5-10-21)32-27(34)23-15-13-20(14-16-23)17-26-29(36)33-30(38)39-26/h3-7,9-17,25H,2,8,18-19H2,1H3,(H,31,35)(H,32,34)(H,33,36,38)/t25-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359674
PNG
(CHEMBL1929263)
Show SMILES CCCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |r,w:27.28,c:33|
Show InChI InChI=1S/C29H27N3O3S2/c1-2-8-21-11-6-7-12-23(21)30-27(34)24(17-19-9-4-3-5-10-19)31-26(33)22-15-13-20(14-16-22)18-25-28(35)32-29(36)37-25/h3-7,9-16,18,24H,2,8,17H2,1H3,(H,30,34)(H,31,33)(H,32,35,36)/t24-/m0/s1
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n/an/a 4.30E+4n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359682
PNG
(CHEMBL1929271)
Show SMILES CCCc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |r,w:28.29,c:34|
Show InChI InChI=1S/C29H27N3O4S2/c1-2-5-20-6-3-4-7-23(20)30-27(35)24(16-18-10-14-22(33)15-11-18)31-26(34)21-12-8-19(9-13-21)17-25-28(36)32-29(37)38-25/h3-4,6-15,17,24,33H,2,5,16H2,1H3,(H,30,35)(H,31,34)(H,32,36,37)/t24-/m0/s1
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n/an/a 5.70E+4n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359681
PNG
(CHEMBL1929270)
Show SMILES CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(C=C2SC(O)=NC2=O)cc1 |r,w:26.26,c:31|
Show InChI InChI=1S/C27H31N3O5S/c1-5-8-18-9-6-7-10-20(18)28-24(32)21(16-35-27(2,3)4)29-23(31)19-13-11-17(12-14-19)15-22-25(33)30-26(34)36-22/h6-7,9-15,21H,5,8,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33,34)/t21-/m0/s1
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n/an/a 6.60E+4n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359677
PNG
(CHEMBL1929266)
Show SMILES CCCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(C=C2SC(O)=NC2=O)cc1 |r,w:21.21,c:26|
Show InChI InChI=1S/C23H23N3O4S/c1-3-6-16-7-4-5-8-18(16)25-20(27)14(2)24-21(28)17-11-9-15(10-12-17)13-19-22(29)26-23(30)31-19/h4-5,7-14H,3,6H2,1-2H3,(H,24,28)(H,25,27)(H,26,29,30)/t14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359685
PNG
(CHEMBL1929274)
Show SMILES OC(=O)c1ccc(C=C2SC(O)=NC2=O)cc1 |w:7.6,c:11|
Show InChI InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359684
PNG
(CHEMBL1929273)
Show SMILES OC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |w:7.6,c:11|
Show InChI InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359678
PNG
(CHEMBL1929267)
Show SMILES CCCc1ccccc1NC(=O)[C@H](CO)NC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |r,w:22.22,c:27|
Show InChI InChI=1S/C23H23N3O4S2/c1-2-5-15-6-3-4-7-17(15)24-21(29)18(13-27)25-20(28)16-10-8-14(9-11-16)12-19-22(30)26-23(31)32-19/h3-4,6-12,18,27H,2,5,13H2,1H3,(H,24,29)(H,25,28)(H,26,30,31)/t18-/m0/s1
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The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359676
PNG
(CHEMBL1929265)
Show SMILES CCCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(C=C2SC(S)=NC2=O)cc1 |r,w:21.21,c:26|
Show InChI InChI=1S/C23H23N3O3S2/c1-3-6-16-7-4-5-8-18(16)25-20(27)14(2)24-21(28)17-11-9-15(10-12-17)13-19-22(29)26-23(30)31-19/h4-5,7-14H,3,6H2,1-2H3,(H,24,28)(H,25,27)(H,26,29,30)/t14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50092271
PNG
((Z)-5-Benzylidene-2-thioxothiazolidin-4-one | (Z)-...)
Show SMILES SC1=NC(=O)C(S1)=Cc1ccccc1 |w:7.8,t:1|
Show InChI InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359686
PNG
(CHEMBL85105)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccccc1 |w:7.8,t:1|
Show InChI InChI=1S/C10H7NO2S/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359673
PNG
(CHEMBL338214)
Show SMILES CCCc1ccccc1OCC(O)COc1ccc(C=C2SC(O)=NC2=O)cc1 |w:19.19,c:24|
Show InChI InChI=1S/C22H23NO5S/c1-2-5-16-6-3-4-7-19(16)28-14-17(24)13-27-18-10-8-15(9-11-18)12-20-21(25)23-22(26)29-20/h3-4,6-12,17,24H,2,5,13-14H2,1H3,(H,23,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50359679
PNG
(CHEMBL1929268)
Show SMILES CCCc1ccccc1NC(=O)[C@H](CO)NC(=O)c1ccc(C=C2SC(O)=NC2=O)cc1 |r,w:22.22,c:27|
Show InChI InChI=1S/C23H23N3O5S/c1-2-5-15-6-3-4-7-17(15)24-21(29)18(13-27)25-20(28)16-10-8-14(9-11-16)12-19-22(30)26-23(31)32-19/h3-4,6-12,18,27H,2,5,13H2,1H3,(H,24,29)(H,25,28)(H,26,30,31)/t18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase preincubated for 15 mins by spectrophotometry

Bioorg Med Chem 19: 7453-63 (2011)


Article DOI: 10.1016/j.bmc.2011.10.042
BindingDB Entry DOI: 10.7270/Q2WQ0468
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%