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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Glycogen synthase kinase-3 beta' and Ligand = 'BDBM50130725'   
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))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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24n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay


Bioorg Med Chem Lett 20: 1661-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.072
BindingDB Entry DOI: 10.7270/Q2TX3G9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 34n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00931
BindingDB Entry DOI: 10.7270/Q2CF9V25
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 50n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta using GSM as substrate incubated for 30 mins by luminescence based assay


ACS Med Chem Lett 10: 469-474 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00507
BindingDB Entry DOI: 10.7270/Q2HD805P
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 54n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kin...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113554
BindingDB Entry DOI: 10.7270/Q2W95F02
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 77n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 78n/an/an/an/an/an/a



Sterling Road

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 44: 2361-71 (2009)


Article DOI: 10.1016/j.ejmech.2008.08.012
BindingDB Entry DOI: 10.7270/Q2057FZX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 90n/an/an/an/an/an/a



Institute of Marine Sciences (IFM-GEOMAR)

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta by luminescent assay


J Nat Prod 74: 99-101 (2011)


Article DOI: 10.1021/np100633k
BindingDB Entry DOI: 10.7270/Q2RR207X
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 104n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSK3-beta


J Med Chem 51: 2062-77 (2008)


Article DOI: 10.1021/jm7009765
BindingDB Entry DOI: 10.7270/Q20Z744C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 380n/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycogen synthase kinase-3beta (GSK3-beta) at 100 uM ATP


J Med Chem 46: 3333-41 (2003)


Article DOI: 10.1021/jm021095d
BindingDB Entry DOI: 10.7270/Q2F76D9B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl |t:6|
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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PCBioAssay
n/an/an/an/a 239n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair