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PubMed code 27454617

Compile data set for download or QSAR
Found 19 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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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PubMed
n/an/a 54n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193713
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3n)
Show SMILES Cc1ccc(cc1C)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C22H21N5OS/c1-15-9-10-19(11-16(15)2)27-13-18(24-25-27)14-29-22-23-20(12-21(28)26(22)3)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3
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n/an/a 82n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193706
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3g)
Show SMILES CCc1ccc(cc1)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C22H21N5OS/c1-3-16-9-11-19(12-10-16)27-14-18(24-25-27)15-29-22-23-20(13-21(28)26(22)2)17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
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n/an/a 94n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193709
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3j)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2F)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16FN5OS/c1-25-19(27)11-17(14-7-3-2-4-8-14)22-20(25)28-13-15-12-26(24-23-15)18-10-6-5-9-16(18)21/h2-12H,13H2,1H3
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n/an/a 122n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193717
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3r)
Show SMILES Cn1c(SCc2cn(nn2)-c2cccc(c2)[N+]([O-])=O)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C21H18N6O3S/c1-14-8-9-17(27(29)30)10-19(14)26-12-16(23-24-26)13-31-21-22-18(11-20(28)25(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
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n/an/a 153n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193701
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3b)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(F)cc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16FN5OS/c1-25-19(27)11-18(14-5-3-2-4-6-14)22-20(25)28-13-16-12-26(24-23-16)17-9-7-15(21)8-10-17/h2-12H,13H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193703
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3d)
Show SMILES Cc1ccccc1-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C21H19N5OS/c1-15-8-6-7-11-19(15)26-13-17(23-24-26)14-28-21-22-18(12-20(27)25(21)2)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3
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n/an/a 302n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193702
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3c)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2Br)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16BrN5OS/c1-25-19(27)11-17(14-7-3-2-4-8-14)22-20(25)28-13-15-12-26(24-23-15)18-10-6-5-9-16(18)21/h2-12H,13H2,1H3
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n/an/a 437n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193710
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3k)
Show SMILES Cn1c(SCc2cn(nn2)-c2cccc(Cl)c2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16ClN5OS/c1-25-19(27)11-18(14-6-3-2-4-7-14)22-20(25)28-13-16-12-26(24-23-16)17-9-5-8-15(21)10-17/h2-12H,13H2,1H3
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n/an/a 502n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193712
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3m)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2Cl)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16ClN5OS/c1-25-19(27)11-17(14-7-3-2-4-8-14)22-20(25)28-13-15-12-26(24-23-15)18-10-6-5-9-16(18)21/h2-12H,13H2,1H3
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n/an/a 577n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193716
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3q)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16N6O3S/c1-24-19(27)11-18(14-5-3-2-4-6-14)21-20(24)30-13-15-12-25(23-22-15)16-7-9-17(10-8-16)26(28)29/h2-12H,13H2,1H3
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n/an/a 587n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193700
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3a)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(Br)cc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16BrN5OS/c1-25-19(27)11-18(14-5-3-2-4-6-14)22-20(25)28-13-16-12-26(24-23-16)17-9-7-15(21)8-10-17/h2-12H,13H2,1H3
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n/an/a 744n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193704
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3e)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccccc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H17N5OS/c1-24-19(26)12-18(15-8-4-2-5-9-15)21-20(24)27-14-16-13-25(23-22-16)17-10-6-3-7-11-17/h2-13H,14H2,1H3
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n/an/a 916n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193714
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3o)
Show SMILES COc1ccc(cc1)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C21H19N5O2S/c1-25-20(27)12-19(15-6-4-3-5-7-15)22-21(25)29-14-16-13-26(24-23-16)17-8-10-18(28-2)11-9-17/h3-13H,14H2,1-2H3
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n/an/a 1.14E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193708
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3i)
Show SMILES COc1ccccc1-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C21H19N5O2S/c1-25-20(27)12-17(15-8-4-3-5-9-15)22-21(25)29-14-16-13-26(24-23-16)18-10-6-7-11-19(18)28-2/h3-13H,14H2,1-2H3
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n/an/a 1.31E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193705
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3f)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(cc2)C(C)(C)C)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C24H25N5OS/c1-24(2,3)18-10-12-20(13-11-18)29-15-19(26-27-29)16-31-23-25-21(14-22(30)28(23)4)17-8-6-5-7-9-17/h5-15H,16H2,1-4H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193707
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3h)
Show SMILES CCOc1ccc(cc1)-n1cc(CSc2nc(cc(=O)n2C)-c2ccccc2)nn1
Show InChI InChI=1S/C22H21N5O2S/c1-3-29-19-11-9-18(10-12-19)27-14-17(24-25-27)15-30-22-23-20(13-21(28)26(22)2)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193715
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3p)
Show SMILES Cn1c(SCc2cn(nn2)-c2ccc(Cl)cc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C20H16ClN5OS/c1-25-19(27)11-18(14-5-3-2-4-6-14)22-20(25)28-13-16-12-26(24-23-16)17-9-7-15(21)8-10-17/h2-12H,13H2,1H3
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n/an/a 1.56E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM193711
PNG
(Pyrimidin-4-one-1,2,3-triazole conjugate, 3l)
Show SMILES Cn1c(SCc2cn(nn2)-c2cccnc2)nc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C19H16N6OS/c1-24-18(26)10-17(14-6-3-2-4-7-14)21-19(24)27-13-15-12-25(23-22-15)16-8-5-9-20-11-16/h2-12H,13H2,1H3
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n/an/a 1.74E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)



Assay Description
In a typical assay, 10 無 of test compound of different concentrations (dissolved in dimethyl sulfoxide [DMSO] and diluted with assay buffer) and 10 ...

Bioorg Chem 68: 41-55 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.007
BindingDB Entry DOI: 10.7270/Q2WM1C6H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%