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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50031987   
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))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 5n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322830
PNG
(CHEMBL1210175 | N,8-diphenyl-9H-purin-6-amine)
Show SMILES N(c1ccccc1)c1ncnc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C17H13N5/c1-3-7-12(8-4-1)15-21-14-16(18-11-19-17(14)22-15)20-13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,21,22)
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n/an/a 16n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322829
PNG
(3-(6-(phenylamino)-9H-purin-8-yl)benzonitrile | CH...)
Show SMILES N#Cc1cccc(c1)-c1nc2ncnc(Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C18H12N6/c19-10-12-5-4-6-13(9-12)16-23-15-17(20-11-21-18(15)24-16)22-14-7-2-1-3-8-14/h1-9,11H,(H2,20,21,22,23,24)
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n/an/a 26n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 35.0n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of IGF1R


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 36.3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 49.0n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of TYRO3/SKY


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 102n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322826
PNG
(CHEMBL1210406 | N-(8-(naphthalen-2-yl)-9H-purin-6-...)
Show SMILES O=C(Nc1ncnc2nc([nH]c12)-c1ccc2ccccc2c1)C1CC1
Show InChI InChI=1S/C19H15N5O/c25-19(12-6-7-12)24-18-15-17(20-10-21-18)23-16(22-15)14-8-5-11-3-1-2-4-13(11)9-14/h1-5,8-10,12H,6-7H2,(H2,20,21,22,23,24,25)
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n/an/a 169n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322828
PNG
(CHEMBL1210310 | N-(8-(3-chlorophenyl)-9H-purin-6-y...)
Show SMILES Clc1cccc(c1)-c1nc2ncnc(NC(=O)C3CC3)c2[nH]1
Show InChI InChI=1S/C15H12ClN5O/c16-10-3-1-2-9(6-10)12-19-11-13(20-12)17-7-18-14(11)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H2,17,18,19,20,21,22)
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n/an/a 365n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322827
PNG
(CHEMBL1210405 | N-(8-(3-cyanophenyl)-9H-purin-6-yl...)
Show SMILES O=C(Nc1ncnc2nc([nH]c12)-c1cccc(c1)C#N)C1CC1
Show InChI InChI=1S/C16H12N6O/c17-7-9-2-1-3-11(6-9)13-20-12-14(21-13)18-8-19-15(12)22-16(23)10-4-5-10/h1-3,6,8,10H,4-5H2,(H2,18,19,20,21,22,23)
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n/an/a 781n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322825
PNG
(CHEMBL1210476 | N-(8-(3-cyanophenyl)-9H-purin-6-yl...)
Show SMILES CCCCC(=O)Nc1ncnc2nc([nH]c12)-c1cccc(c1)C#N
Show InChI InChI=1S/C17H16N6O/c1-2-3-7-13(24)21-16-14-17(20-10-19-16)23-15(22-14)12-6-4-5-11(8-12)9-18/h4-6,8,10H,2-3,7H2,1H3,(H2,19,20,21,22,23,24)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 3.18E+3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 3.62E+3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of CK2alpha


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 4.19E+3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of CK1alpha1


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
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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n/an/a 5.09E+3n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of ERK1


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50322824
PNG
(CHEMBL1210477 | N-(8-(naphthalen-2-yl)-9H-purin-6-...)
Show SMILES CCCCC(=O)Nc1ncnc2nc([nH]c12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19N5O/c1-2-3-8-16(26)23-19-17-20(22-12-21-19)25-18(24-17)15-10-9-13-6-4-5-7-14(13)11-15/h4-7,9-12H,2-3,8H2,1H3,(H2,21,22,23,24,25,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


Eur J Med Chem 45: 3389-93 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.026
BindingDB Entry DOI: 10.7270/Q2TH8MWC
More data for this
Ligand-Target Pair