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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50039349   
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))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335237
PNG
(3-(1H-indol-3-yl)-4-[2-(4-oxo-piperidin-1-yl)-5-tr...)
Show SMILES FC(F)(F)c1cnc(nc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCC(=O)CC1 |t:11|
Show InChI InChI=1S/C22H16F3N5O3/c23-22(24,25)14-10-27-21(30-7-5-11(31)6-8-30)28-18(14)17-16(19(32)29-20(17)33)13-9-26-15-4-2-1-3-12(13)15/h1-4,9-10,26H,5-8H2,(H,29,32,33)
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n/an/a 27n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335235
PNG
(4-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-p...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCN(CC1)C=O |t:11|
Show InChI InChI=1S/C24H19F3N4O3/c25-24(26,27)18-6-5-14(31-9-7-30(13-32)8-10-31)11-16(18)20-21(23(34)29-22(20)33)17-12-28-19-4-2-1-3-15(17)19/h1-6,11-13,28H,7-10H2,(H,29,33,34)
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n/an/a 36n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Mus musculus)
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Jak3-mediated IL2-induced Stat5 phosphorylation in mouse CTLL cells by cell-based assay


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 68n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335233
PNG
(3-(1H-Indol-3-yl)-4-(5-piperazin-1-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCNCC1 |t:11|
Show InChI InChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32)
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n/an/a 133n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 176n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335237
PNG
(3-(1H-indol-3-yl)-4-[2-(4-oxo-piperidin-1-yl)-5-tr...)
Show SMILES FC(F)(F)c1cnc(nc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCC(=O)CC1 |t:11|
Show InChI InChI=1S/C22H16F3N5O3/c23-22(24,25)14-10-27-21(30-7-5-11(31)6-8-30)28-18(14)17-16(19(32)29-20(17)33)13-9-26-15-4-2-1-3-12(13)15/h1-4,9-10,26H,5-8H2,(H,29,32,33)
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n/an/a 253n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335237
PNG
(3-(1H-indol-3-yl)-4-[2-(4-oxo-piperidin-1-yl)-5-tr...)
Show SMILES FC(F)(F)c1cnc(nc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCC(=O)CC1 |t:11|
Show InChI InChI=1S/C22H16F3N5O3/c23-22(24,25)14-10-27-21(30-7-5-11(31)6-8-30)28-18(14)17-16(19(32)29-20(17)33)13-9-26-15-4-2-1-3-12(13)15/h1-4,9-10,26H,5-8H2,(H,29,32,33)
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n/an/a 330n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335234
PNG
(3-(5-Dimethylamino-2-trifluoromethyl-phenyl)-4-(1H...)
Show SMILES CN(C)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:10|
Show InChI InChI=1S/C21H16F3N3O2/c1-27(2)11-7-8-15(21(22,23)24)13(9-11)17-18(20(29)26-19(17)28)14-10-25-16-6-4-3-5-12(14)16/h3-10,25H,1-2H3,(H,26,28,29)
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n/an/a 423n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335236
PNG
(3-(1H-Indol-3-yl)-4-(5-morpholin-4-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCOCC1 |t:11|
Show InChI InChI=1S/C23H18F3N3O3/c24-23(25,26)17-6-5-13(29-7-9-32-10-8-29)11-15(17)19-20(22(31)28-21(19)30)16-12-27-18-4-2-1-3-14(16)18/h1-6,11-12,27H,7-10H2,(H,28,30,31)
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n/an/a 460n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 525n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Jak3-mediated IL15-induced Stat5 phosphorylation in human MO7 cells by cell-based assay


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335233
PNG
(3-(1H-Indol-3-yl)-4-(5-piperazin-1-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCNCC1 |t:11|
Show InChI InChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32)
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n/an/a 737n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335235
PNG
(4-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-p...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCN(CC1)C=O |t:11|
Show InChI InChI=1S/C24H19F3N4O3/c25-24(26,27)18-6-5-14(31-9-7-30(13-32)8-10-31)11-16(18)20-21(23(34)29-22(20)33)17-12-28-19-4-2-1-3-15(17)19/h1-6,11-13,28H,7-10H2,(H,29,33,34)
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n/an/a 754n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Mus musculus)
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Jak3-mediated IL2-induced Stat5 phosphorylation in mouse CTLL cells by cell-based assay


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335235
PNG
(4-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-p...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCN(CC1)C=O |t:11|
Show InChI InChI=1S/C24H19F3N4O3/c25-24(26,27)18-6-5-14(31-9-7-30(13-32)8-10-31)11-16(18)20-21(23(34)29-22(20)33)17-12-28-19-4-2-1-3-15(17)19/h1-6,11-13,28H,7-10H2,(H,29,33,34)
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n/an/a 1.44E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 2.55E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335237
PNG
(3-(1H-indol-3-yl)-4-[2-(4-oxo-piperidin-1-yl)-5-tr...)
Show SMILES FC(F)(F)c1cnc(nc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCC(=O)CC1 |t:11|
Show InChI InChI=1S/C22H16F3N5O3/c23-22(24,25)14-10-27-21(30-7-5-11(31)6-8-30)28-18(14)17-16(19(32)29-20(17)33)13-9-26-15-4-2-1-3-12(13)15/h1-4,9-10,26H,5-8H2,(H,29,32,33)
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n/an/a 4.33E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335234
PNG
(3-(5-Dimethylamino-2-trifluoromethyl-phenyl)-4-(1H...)
Show SMILES CN(C)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:10|
Show InChI InChI=1S/C21H16F3N3O2/c1-27(2)11-7-8-15(21(22,23)24)13(9-11)17-18(20(29)26-19(17)28)14-10-25-16-6-4-3-5-12(14)16/h3-10,25H,1-2H3,(H,26,28,29)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335233
PNG
(3-(1H-Indol-3-yl)-4-(5-piperazin-1-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCNCC1 |t:11|
Show InChI InChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335235
PNG
(4-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-p...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCN(CC1)C=O |t:11|
Show InChI InChI=1S/C24H19F3N4O3/c25-24(26,27)18-6-5-14(31-9-7-30(13-32)8-10-31)11-16(18)20-21(23(34)29-22(20)33)17-12-28-19-4-2-1-3-15(17)19/h1-6,11-13,28H,7-10H2,(H,29,33,34)
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n/an/a 5.04E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335236
PNG
(3-(1H-Indol-3-yl)-4-(5-morpholin-4-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCOCC1 |t:11|
Show InChI InChI=1S/C23H18F3N3O3/c24-23(25,26)17-6-5-13(29-7-9-32-10-8-29)11-15(17)19-20(22(31)28-21(19)30)16-12-27-18-4-2-1-3-14(16)18/h1-6,11-12,27H,7-10H2,(H,28,30,31)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335231
PNG
(3-{5-[4-(2-Hydroxy-2-methyl-propionyl)-piperazin-1...)
Show SMILES CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:20|
Show InChI InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
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n/an/a 8.06E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335234
PNG
(3-(5-Dimethylamino-2-trifluoromethyl-phenyl)-4-(1H...)
Show SMILES CN(C)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:10|
Show InChI InChI=1S/C21H16F3N3O2/c1-27(2)11-7-8-15(21(22,23)24)13(9-11)17-18(20(29)26-19(17)28)14-10-25-16-6-4-3-5-12(14)16/h3-10,25H,1-2H3,(H,26,28,29)
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n/an/a 9.15E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50335232
PNG
(3-(5-Fluoro-2-trifluoromethyl-phenyl)-4-(1H-indol-...)
Show SMILES Fc1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:8|
Show InChI InChI=1S/C19H10F4N2O2/c20-9-5-6-13(19(21,22)23)11(7-9)15-16(18(27)25-17(15)26)12-8-24-14-4-2-1-3-10(12)14/h1-8,24H,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335236
PNG
(3-(1H-Indol-3-yl)-4-(5-morpholin-4-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCOCC1 |t:11|
Show InChI InChI=1S/C23H18F3N3O3/c24-23(25,26)17-6-5-13(29-7-9-32-10-8-29)11-15(17)19-20(22(31)28-21(19)30)16-12-27-18-4-2-1-3-14(16)18/h1-6,11-12,27H,7-10H2,(H,28,30,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335233
PNG
(3-(1H-Indol-3-yl)-4-(5-piperazin-1-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCNCC1 |t:11|
Show InChI InChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335232
PNG
(3-(5-Fluoro-2-trifluoromethyl-phenyl)-4-(1H-indol-...)
Show SMILES Fc1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:8|
Show InChI InChI=1S/C19H10F4N2O2/c20-9-5-6-13(19(21,22)23)11(7-9)15-16(18(27)25-17(15)26)12-8-24-14-4-2-1-3-10(12)14/h1-8,24H,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak2 expressed in insect cells using 20 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335232
PNG
(3-(5-Fluoro-2-trifluoromethyl-phenyl)-4-(1H-indol-...)
Show SMILES Fc1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:8|
Show InChI InChI=1S/C19H10F4N2O2/c20-9-5-6-13(19(21,22)23)11(7-9)15-16(18(27)25-17(15)26)12-8-24-14-4-2-1-3-10(12)14/h1-8,24H,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335236
PNG
(3-(1H-Indol-3-yl)-4-(5-morpholin-4-yl-2-trifluorom...)
Show SMILES FC(F)(F)c1ccc(cc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)N1CCOCC1 |t:11|
Show InChI InChI=1S/C23H18F3N3O3/c24-23(25,26)17-6-5-13(29-7-9-32-10-8-29)11-15(17)19-20(22(31)28-21(19)30)16-12-27-18-4-2-1-3-14(16)18/h1-6,11-12,27H,7-10H2,(H,28,30,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50335234
PNG
(3-(5-Dimethylamino-2-trifluoromethyl-phenyl)-4-(1H...)
Show SMILES CN(C)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:10|
Show InChI InChI=1S/C21H16F3N3O2/c1-27(2)11-7-8-15(21(22,23)24)13(9-11)17-18(20(29)26-19(17)28)14-10-25-16-6-4-3-5-12(14)16/h3-10,25H,1-2H3,(H,26,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Tyk2 expressed in insect cells using 35 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50335232
PNG
(3-(5-Fluoro-2-trifluoromethyl-phenyl)-4-(1H-indol-...)
Show SMILES Fc1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F |t:8|
Show InChI InChI=1S/C19H10F4N2O2/c20-9-5-6-13(19(21,22)23)11(7-9)15-16(18(27)25-17(15)26)12-8-24-14-4-2-1-3-10(12)14/h1-8,24H,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP


J Med Chem 54: 284-8 (2011)


Article DOI: 10.1021/jm101157q
BindingDB Entry DOI: 10.7270/Q2BP03S5
More data for this
Ligand-Target Pair