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Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'o''shea' and Initial = 'jj'   
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
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
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 1n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 20n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 20n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 112n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 112n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK1


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM4313
PNG
((2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCc2ccccc2)cc1O
Show InChI InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
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n/an/a 3.38E+3n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(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
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 3.40E+3n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of ROCK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(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
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 3.40E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of ROCK2


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(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
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 3.87E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(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
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 3.87E+3n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of Lck


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of CHK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of Cdk2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Insulin receptor


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of IRK


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of Cdk5


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of PI3K


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(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
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>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of CSK


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of p70S6K


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of SGK


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of PKBa


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of PDK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 5


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of PRAK


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of MSK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of MAPKAPK1b


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13 (MAPK13)


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of SAPK4/p38d


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
p38 delta/gamma


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of SAPK3/p38g


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
MAP kinase p38


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of SAPK2b/p38b2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of SAPK2a/p38


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JNK1/SAPK1c


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of MAPK2/ERK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(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
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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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of Cdk2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50248764
PNG
(2-bromo-4-(6,7-dimethoxyquinazolin-4-ylamino)pheno...)
Show SMILES COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50248764
PNG
(2-bromo-4-(6,7-dimethoxyquinazolin-4-ylamino)pheno...)
Show SMILES COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM4313
PNG
((2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCc2ccccc2)cc1O
Show InChI InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50227519
PNG
(4-(6,7-dimethoxyquinazolin-4-ylamino)phenol | CHEM...)
Show SMILES COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50227519
PNG
(4-(6,7-dimethoxyquinazolin-4-ylamino)phenol | CHEM...)
Show SMILES COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer Global Researchand Development

Curated by ChEMBL


Assay Description
Inhibition of JAK1


Science 302: 875-878 (2003)


Article DOI: 10.1126/science.1087061
BindingDB Entry DOI: 10.7270/Q22Z16FK
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
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/an/a 1.70n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK1


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha 2


(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
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/an/a 1.40E+3n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to RPS6KA2 kinase domain.2- C-terminal


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
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
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/an/a 0.700n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase DCLK3


(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
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/an/a 4.5n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to DCamkL3


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MST2


(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
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/an/a 4.30E+3n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MST2


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Protein kinase N1


(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
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/an/a 200n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to PKN1


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase MST2


(Homo sapiens (Human))
BDBM50273894
PNG
(3-((3R,4S)-3-((1H-Indol-4-yl)(methyl)amino)-4-meth...)
Show SMILES C[C@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
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-/m0/s1
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n/an/an/a 450n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Mst2 (unknown origin)


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 4 (STK4)


(Homo sapiens (Human))
BDBM50273894
PNG
(3-((3R,4S)-3-((1H-Indol-4-yl)(methyl)amino)-4-meth...)
Show SMILES C[C@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
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-/m0/s1
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n/an/an/a 250n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Mst1


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50273894
PNG
(3-((3R,4S)-3-((1H-Indol-4-yl)(methyl)amino)-4-meth...)
Show SMILES C[C@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
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-/m0/s1
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n/an/an/a 1.80n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50273930
PNG
(3-((3S,4S)-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
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+/m0/s1
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n/an/an/a 270n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50273931
PNG
(3-((3S,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
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/an/a 420n/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK2


J Med Chem 51: 8012-8 (2008)


Article DOI: 10.1021/jm801142b
BindingDB Entry DOI: 10.7270/Q29W0FB7
More data for this
Ligand-Target Pair
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