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Compile Data Set for Download or QSAR

Found 17 hits from Chulabhorn Research Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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 60n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 157n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179793
PNG
(1-(2-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2ccccc2F)cc1
Show InChI InChI=1S/C23H19FNO4/c1-27-21-12-17-6-7-23(26)29-20(17)13-22(21)28-15-16-8-10-25(11-9-16)14-18-4-2-3-5-19(18)24/h2-13H,14-15H2,1H3/q+1
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n/an/a 215n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179796
PNG
(1-(2,3-Difluorobenzyl)-4-(((6-methoxycoumarin-7-yl...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2F)cc1
Show InChI InChI=1S/C23H18F2NO4/c1-28-20-11-16-5-6-22(27)30-19(16)12-21(20)29-14-15-7-9-26(10-8-15)13-17-3-2-4-18(24)23(17)25/h2-12H,13-14H2,1H3/q+1
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n/an/a 340n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179790
PNG
(1-(2-Chlorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2ccccc2Cl)cc1
Show InChI InChI=1S/C23H19ClNO4/c1-27-21-12-17-6-7-23(26)29-20(17)13-22(21)28-15-16-8-10-25(11-9-16)14-18-4-2-3-5-19(18)24/h2-13H,14-15H2,1H3/q+1
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n/an/a 360n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179791
PNG
(1-(3-Chlorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C23H19ClNO4/c1-27-21-12-18-5-6-23(26)29-20(18)13-22(21)28-15-16-7-9-25(10-8-16)14-17-3-2-4-19(24)11-17/h2-13H,14-15H2,1H3/q+1
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n/an/a 397n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179797
PNG
(1-(2,6-Difluorobenzyl)-4-(((6-methoxycoumarin-7-yl...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2c(F)cccc2F)cc1
Show InChI InChI=1S/C23H18F2NO4/c1-28-21-11-16-5-6-23(27)30-20(16)12-22(21)29-14-15-7-9-26(10-8-15)13-17-18(24)3-2-4-19(17)25/h2-12H,13-14H2,1H3/q+1
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n/an/a 470n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179794
PNG
(1-(3-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2)cc1
Show InChI InChI=1S/C23H19FNO4/c1-27-21-12-18-5-6-23(26)29-20(18)13-22(21)28-15-16-7-9-25(10-8-16)14-17-3-2-4-19(24)11-17/h2-13H,14-15H2,1H3/q+1
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n/an/a 684n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179788
PNG
(1-(3-Phenylpropyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](CCCc2ccccc2)cc1
Show InChI InChI=1S/C25H24NO4/c1-28-23-16-21-9-10-25(27)30-22(21)17-24(23)29-18-20-11-14-26(15-12-20)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-17H,5,8,13,18H2,1H3/q+1
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n/an/a 1.02E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179795
PNG
(1-(4-Fluorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H19FNO4/c1-27-21-12-18-4-7-23(26)29-20(18)13-22(21)28-15-17-8-10-25(11-9-17)14-16-2-5-19(24)6-3-16/h2-13H,14-15H2,1H3/q+1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179786
PNG
(1-Benzyl-4-(((6-methoxycoumarin-7-yl)oxy)methyl)py...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2ccccc2)cc1
Show InChI InChI=1S/C23H20NO4/c1-26-21-13-19-7-8-23(25)28-20(19)14-22(21)27-16-18-9-11-24(12-10-18)15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3/q+1
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n/an/a 1.17E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Xanthine oxidase


(Homo sapiens (Human))
BDBM35440
PNG
(ALLOPURINOL | MLS000069453 | SMR000059083 | cid_20...)
Show SMILES O=c1[nH]cnc2n[nH]cc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Chulabhorn Research Institute

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase


J Nat Prod 73: 992-4 (2010)


Article DOI: 10.1021/np100078s
BindingDB Entry DOI: 10.7270/Q25M65WC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179789
PNG
(1-(Naphthalen-2ylmethyl)-4-(((6-methoxycoumarin-7-...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C27H22NO4/c1-30-25-15-23-8-9-27(29)32-24(23)16-26(25)31-18-19-10-12-28(13-11-19)17-20-6-7-21-4-2-3-5-22(21)14-20/h2-16H,17-18H2,1H3/q+1
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n/an/a 4.28E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179787
PNG
(1-Phenylethyl-4-(((6-methoxycoumarin-7-yl)oxy)meth...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](CCc2ccccc2)cc1
Show InChI InChI=1S/C24H22NO4/c1-27-22-15-20-7-8-24(26)29-21(20)16-23(22)28-17-19-10-13-25(14-11-19)12-9-18-5-3-2-4-6-18/h2-8,10-11,13-16H,9,12,17H2,1H3/q+1
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n/an/a 5.05E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179792
PNG
(1-(4-Chlorobenzyl)-4-(((6-methoxycoumarin-7-yl)oxy...)
Show SMILES COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H19ClNO4/c1-27-21-12-18-4-7-23(26)29-20(18)13-22(21)28-15-17-8-10-25(11-9-17)14-16-2-5-19(24)6-3-16/h2-13H,14-15H2,1H3/q+1
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n/an/a 6.07E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179784
PNG
(1-Propyl-4-(((6-methoxycoumarin-7-yl)oxy)methyl)py...)
Show SMILES CCC[n+]1ccc(COc2cc3oc(=O)ccc3cc2OC)cc1
Show InChI InChI=1S/C19H20NO4/c1-3-8-20-9-6-14(7-10-20)13-23-18-12-16-15(11-17(18)22-2)4-5-19(21)24-16/h4-7,9-12H,3,8,13H2,1-2H3/q+1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM179785
PNG
(1-Butyl-4-(((6-methoxycoumarin-7-yl)oxy)methyl)pyr...)
Show SMILES CCCC[n+]1ccc(COc2cc3oc(=O)ccc3cc2OC)cc1
Show InChI InChI=1S/C20H22NO4/c1-3-4-9-21-10-7-15(8-11-21)14-24-19-13-17-16(12-18(19)23-2)5-6-20(22)25-17/h5-8,10-13H,3-4,9,14H2,1-2H3/q+1
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n/an/a 8.57E+3n/an/an/an/an/an/a



Chulabhorn Research Institute



Assay Description
AChE inhibitory activity was measured with a Molecular Devices Spectra Max Plus 384 spectrophotometer (CA, USA) based on Ellman's method with sli...


Bioorg Chem 65: 137-45 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.002
BindingDB Entry DOI: 10.7270/Q20K27BM
More data for this
Ligand-Target Pair