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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50000708   
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))		BDBM50259156
PNG
(CHEMBL4084151)
Show SMILES O=C1NC(=O)C(=C1c1cn(CCC2N=CC=N2)c2ccccc12)c1noc2ccccc12 |c:5,14,16|
Show InChI InChI=1S/C24H17N5O3/c30-23-20(21(24(31)27-23)22-15-6-2-4-8-18(15)32-28-22)16-13-29(12-9-19-25-10-11-26-19)17-7-3-1-5-14(16)17/h1-8,10-11,13,19H,9,12H2,(H,27,30,31)
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n/an/a 0.730n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged GSK3beta expressed in baculovirus expression system using Ser/Thr 9 peptide substrate by Z'-LY...

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))		BDBM50259157
PNG
(CHEMBL4061357)
Show SMILES O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Cl)c(Cl)cc12
Show InChI InChI=1S/C16H9Cl2N3O2/c17-9-5-8-12(6-10(9)18)20-16(22)13(8)15-14(21-23)7-3-1-2-4-11(7)19-15/h1-6,19,23H,(H,20,22)/b15-13-,21-14+
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n/an/a 4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha/beta (unknown origin) using GS-1 as substrate

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM7392
PNG
(2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-...)
Show SMILES O=C1Nc2ccccc2\C1=C1\Nc2ccccc2C1=O
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
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n/an/a 5n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) expressed in sf9 cells using GS-1 as substrate after 30 mins in presence of [gamma32P]ATP

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259155
PNG
((Z)-Hymenialdisine | Hymenialdisine)
Show SMILES NC1=NC(=O)\C(N1)=C1/CCNC(=O)c2[nH]c(Br)cc12 |t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-
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n/an/a 10n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM153738
PNG
(GSK screening, 35)
Show SMILES Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c2cccc(c2)[N+]([O-])=O)cc1Cl |t:7|
Show InChI InChI=1S/C16H9Cl2N3O5/c17-10-5-8(6-11(18)14(10)22)19-13-12(15(23)20-16(13)24)7-2-1-3-9(4-7)21(25)26/h1-6,22H,(H2,19,20,23,24)
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n/an/a 20n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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n/an/a 34n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50229962
PNG
(1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea | ...)
Show SMILES COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
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n/an/a 100n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GSK3beta using biotin-AAEELDSRAGS(PO3H2)PQL as substrate preincubated for 10 to 15 mins followed by [gamma33P]ATP add...

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259162
PNG
(CHEMBL4074938)
Show SMILES Clc1cc(NCCc2ccncc2)c2n[nH]c(=O)n2c1
Show InChI InChI=1S/C13H12ClN5O/c14-10-7-11(12-17-18-13(20)19(12)8-10)16-6-3-9-1-4-15-5-2-9/h1-2,4-5,7-8,16H,3,6H2,(H,18,20)
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n/an/a 111n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50130719
PNG
(4-[5-Piperidin-1-ylmethyl-4-(5-pyridin-4-yl-4H-[1,...)
Show SMILES Nc1nonc1-n1nnc(-c2nnc([nH]2)-c2ccncc2)c1CN1CCCCC1
Show InChI InChI=1S/C17H19N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23)
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n/an/a 280n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using YRRAAVPPSPSLSRHSSPHQS(PO4)EDEEENH as substrate after 60 mins in presence of [gamma32P]ATP by TopCount method

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259161
PNG
(CHEMBL564033)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2nn(CCCN3CCOCC3)c3ncccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C26H26N6O3/c1-30-16-19(17-6-2-3-8-20(17)30)21-22(26(34)28-25(21)33)23-18-7-4-9-27-24(18)32(29-23)11-5-10-31-12-14-35-15-13-31/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,33,34)
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n/an/a 340n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged GSK3beta (unknown origin) expressed in Escherichia coli BL21-CodonPlus (DE3) by Z'-LYTE assay

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50012188
PNG
(6BIO)
Show SMILES O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50166940
PNG
(NP-031112 | NP-12 | Tideglusib | US20230414581, Co...)
Show SMILES O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259160
PNG
(CHEMBL4073799)
Show SMILES [H][C@@]12NC(=N)N[C@@]11CCCC1C(=O)c1[nH]c(Br)c(Br)c21 |r|
Show InChI InChI=1S/C12H12Br2N4O/c13-6-5-7(16-10(6)14)8(19)4-2-1-3-12(4)9(5)17-11(15)18-12/h4,9,16H,1-3H2,(H3,15,17,18)/t4?,9-,12+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259158
PNG
(CHEMBL4097781)
Show SMILES C[C@@H](CC\C=C(/C)C[C@H]1OC(=O)C(C)=C1O)\C=C\C=C(/C)CCCc1ccoc1 |r,c:13|
Show InChI InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,23,26H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18-,23-/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GSK3beta

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259159
PNG
(CHEMBL4100087)
Show SMILES C[C@@H](CC\C=C(/C)CC1OC(=O)C(=O)C1=O)\C=C\C=C(/C)CCCc1ccoc1 |r|
Show InChI InChI=1S/C24H30O5/c1-17(7-4-8-18(2)10-6-12-20-13-14-28-16-20)9-5-11-19(3)15-21-22(25)23(26)24(27)29-21/h4,7-8,11,13-14,16-17,21H,5-6,9-10,12,15H2,1-3H3/b7-4+,18-8+,19-11+/t17-,21?/m1/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GSK3beta

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259154
PNG
(CHEBI:30185 | CHEMBL1201279)
Show InChI InChI=1S/Zn
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n/an/a 1.50E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50259153
PNG
(CHEBI:49713 | LITHIUM ION)
Show InChI InChI=1S//
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n/an/a 2.00E+6n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)

Eur J Med Chem 125: 464-477 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.058
BindingDB Entry DOI: 10.7270/Q2CN76CN
More data for this
Ligand-Target Pair