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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'smalley' and Initial = 'ks'   
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))
BDBM36523
PNG
(DW12)
Show SMILES Oc1ccc2n3[Ru](C#N)[n+]4cccc5c6C(=O)NC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C17H9N3O3.CN.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2;/h1-6H,(H3,18,19,20,21,22,23);;/q;;+2/p-1
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n/an/a 1.40n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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Article
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n/an/a 13n/an/an/an/a7.022



Plexxikon



Assay Description
The in vitro kinase activities of wild type or mutants were determined by measuring phosphorylation of biotinylated-MEK protein using Perkin-Elmer s ...


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM36525
PNG
(EAd125)
Show SMILES CN1C(=O)c2c(C1=O)c1cc(F)c[n+]3[Ru](C#[O])n4c5ccc(O)cc5c2c4c13
Show InChI InChI=1S/C18H10FN3O3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);;/q;;+2/p-1
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n/an/a 40n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM36522
PNG
(HB12)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[Ru](C#[O])[n+]4cccc2c4c13
Show InChI InChI=1S/C17H9N3O2.CO.Ru/c21-16-12-9-5-3-7-18-14(9)15-11(13(12)17(22)20-16)8-4-1-2-6-10(8)19-15;1-2;/h1-7H,(H2,18,19,20,21,22);;/q;;+2/p-1
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n/an/a 50n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BRK


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 130n/an/an/an/a7.522



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 160n/an/an/an/a7.022



Plexxikon



Assay Description
The in vitro kinase activities of wild type or mutants were determined by measuring phosphorylation of biotinylated-MEK protein using Perkin-Elmer s ...


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM36525
PNG
(EAd125)
Show SMILES CN1C(=O)c2c(C1=O)c1cc(F)c[n+]3[Ru](C#[O])n4c5ccc(O)cc5c2c4c13
Show InChI InChI=1S/C18H10FN3O3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);;/q;;+2/p-1
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n/an/a 180n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM36524
PNG
(DW12Me)
Show SMILES CN1C(=O)c2c(C1=O)c1ccc[n+]3[Ru](C#N)n4c5ccc(O)cc5c2c4c13
Show InChI InChI=1S/C18H11N3O3.CN.Ru/c1-21-17(23)13-9-3-2-6-19-15(9)16-12(14(13)18(21)24)10-7-8(22)4-5-11(10)20-16;1-2;/h2-7H,1H3,(H2,19,20,22,23,24);;/q;;+2/p-1
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n/an/a 500n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM36525
PNG
(EAd125)
Show SMILES CN1C(=O)c2c(C1=O)c1cc(F)c[n+]3[Ru](C#[O])n4c5ccc(O)cc5c2c4c13
Show InChI InChI=1S/C18H10FN3O3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);;/q;;+2/p-1
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n/an/a 700n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM36523
PNG
(DW12)
Show SMILES Oc1ccc2n3[Ru](C#N)[n+]4cccc5c6C(=O)NC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C17H9N3O3.CN.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2;/h1-6H,(H3,18,19,20,21,22,23);;/q;;+2/p-1
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n/an/a 750n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM36524
PNG
(DW12Me)
Show SMILES CN1C(=O)c2c(C1=O)c1ccc[n+]3[Ru](C#N)n4c5ccc(O)cc5c2c4c13
Show InChI InChI=1S/C18H11N3O3.CN.Ru/c1-21-17(23)13-9-3-2-6-19-15(9)16-12(14(13)18(21)24)10-7-8(22)4-5-11(10)20-16;1-2;/h2-7H,1H3,(H2,19,20,22,23,24);;/q;;+2/p-1
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n/an/a>1.00E+3n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM36522
PNG
(HB12)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[Ru](C#[O])[n+]4cccc2c4c13
Show InChI InChI=1S/C17H9N3O2.CO.Ru/c21-16-12-9-5-3-7-18-14(9)15-11(13(12)17(22)20-16)8-4-1-2-6-10(8)19-15;1-2;/h1-7H,(H2,18,19,20,21,22);;/q;;+2/p-1
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n/an/a>1.00E+3n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase FRK


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 1.30E+3n/an/an/an/a7.522



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 1.70E+3n/an/an/an/a7.522



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 2.30E+3n/an/an/an/a7.522



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM25617
PNG
(N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Plexxikon



Assay Description
Enzyme activity was assayed using Z-LYTE Enzymatic Kinase Assay format (Invitrogen Corp., Carlsbad, CA) according to the manufacturer instructions.


Proc Natl Acad Sci U S A 105: 3041-6 (2008)


Article DOI: 10.1073/pnas.0711741105
BindingDB Entry DOI: 10.7270/Q2SB441T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM36525
PNG
(EAd125)
Show SMILES CN1C(=O)c2c(C1=O)c1cc(F)c[n+]3[Ru](C#[O])n4c5ccc(O)cc5c2c4c13
Show InChI InChI=1S/C18H10FN3O3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);;/q;;+2/p-1
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n/an/a 4.00E+3n/an/an/an/a7.537



University of Pennsylvania



Assay Description
Fluorescence polarization-based kinase in vitro assay using human PI3K alpha purchased from Echelon Biosciences and p110 alpha/p85 alpha from Upstate...


ACS Chem Biol 3: 305-16 (2008)


Article DOI: 10.1021/cb800039y
BindingDB Entry DOI: 10.7270/Q26D5RB3
More data for this
Ligand-Target Pair