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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50033764   
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))
BDBM8126
PNG
(N-phenyl-4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidi...)
Show SMILES N(c1ccccc1)c1nccc(n1)-c1cnn2ncccc12
Show InChI InChI=1S/C16H12N6/c1-2-5-12(6-3-1)20-16-17-10-8-14(21-16)13-11-19-22-15(13)7-4-9-18-22/h1-11H,(H,17,20,21)
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19n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta expressed in Escherichia coli or baculovirus-infected insect cells using ATP as substrate by fluorescence polarization assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50105748
PNG
(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidaz...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C24H23FN6/c25-18-8-6-17(7-9-18)22-23(31(16-28-22)20-10-13-26-14-11-20)21-12-15-27-24(30-21)29-19-4-2-1-3-5-19/h1-9,12,15-16,20,26H,10-11,13-14H2,(H,27,29,30)
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n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of p38alpha expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50296011
PNG
(2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin...)
Show SMILES OC(=O)c1ccc(cc1C1CCCC1)-c1c[nH]c2ncc(cc12)-c1ccccc1
Show InChI InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of SGK1 expressed in Escherichia coli or baculovirus-infected insect cells by IMAP assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350908
PNG
(CHEMBL520308)
Show SMILES CN(CCO)S(=O)(=O)c1ccc(cc1)-c1ccnc2[nH]c(C)cc12
Show InChI InChI=1S/C17H19N3O3S/c1-12-11-16-15(7-8-18-17(16)19-12)13-3-5-14(6-4-13)24(22,23)20(2)9-10-21/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31863
PNG
(2,4-Bisanilinopyrimidine, 29)
Show SMILES COc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1F
Show InChI InChI=1S/C17H15FN4O2/c1-24-15-5-3-2-4-14(15)21-16-13(18)10-19-17(22-16)20-11-6-8-12(23)9-7-11/h2-10,23H,1H3,(H2,19,20,21,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of AurA expressed in Escherichia coli or baculovirus-infected insect cells by IMAP assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 28n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 44n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50278532
PNG
(CHEMBL471034 | N-(2-amino-1-phenylethyl)-5-(1H-pyr...)
Show SMILES NCC(NC(=O)c1ccc(s1)-c1ccnc2[nH]ccc12)c1ccccc1
Show InChI InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)
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n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM24627
PNG
(1H-indazole | Indazole, 5 | Indazole, 6)
Show SMILES c1n[nH]c2ccccc12
Show InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
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n/an/a 1.85E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM16223
PNG
(1H-pyrrolo[2,3-b]pyridine | 7-azaindole | compound...)
Show SMILES c1cc2cccnc2[nH]1
Show InChI InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
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n/an/a>4.00E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM24627
PNG
(1H-indazole | Indazole, 5 | Indazole, 6)
Show SMILES c1n[nH]c2ccccc12
Show InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
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n/an/a>4.00E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM16223
PNG
(1H-pyrrolo[2,3-b]pyridine | 7-azaindole | compound...)
Show SMILES c1cc2cccnc2[nH]1
Show InChI InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
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n/an/a>6.31E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM16223
PNG
(1H-pyrrolo[2,3-b]pyridine | 7-azaindole | compound...)
Show SMILES c1cc2cccnc2[nH]1
Show InChI InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
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n/an/a>6.31E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50350909
PNG
(CHEMBL1650061)
Show SMILES N(c1ccccc1)c1ncccn1
Show InChI InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
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n/an/a>6.31E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50350909
PNG
(CHEMBL1650061)
Show SMILES N(c1ccccc1)c1ncccn1
Show InChI InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
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n/an/a>6.31E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of p38alpha expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM25725
PNG
(1,3-diphenylurea | Urea-based compound, 7)
Show SMILES O=C(Nc1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
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n/an/a>6.60E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of SYK expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair