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Compile Data Set for Download or QSAR

Found 326 hits with Last Name = 'shao' and Initial = 'a'   
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))
BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426599
PNG
(CHEMBL2325898)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
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n/an/a 0.440n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50426607
PNG
(CHEMBL2325897)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50426599
PNG
(CHEMBL2325898)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50426599
PNG
(CHEMBL2325898)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
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 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112546
PNG
(US8618103, I-42)
Show SMILES O=S(=O)(CC#N)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C18H19N7O2S/c19-6-10-28(26,27)25-9-2-3-13(12-25)23-17-14(4-1-7-20-17)16-11-22-18-15(24-16)5-8-21-18/h1,4-5,7-8,11,13H,2-3,9-10,12H2,(H,20,23)(H,21,22)/t13-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426606
PNG
(CHEMBL2325903)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
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 |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 1.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426604
PNG
(CHEMBL2325906)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C#N |r|
Show InChI InChI=1S/C16H19N5O/c1-9(16(2,3)8-17)20-15(22)11-6-18-14-13(11)21-12(7-19-14)10-4-5-10/h6-7,9-10H,4-5H2,1-3H3,(H,18,19)(H,20,22)/t9-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
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 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition meas...


Bioorg Med Chem Lett 23: 2522-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.015
BindingDB Entry DOI: 10.7270/Q2BK1DRS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112536
PNG
(US8618103, I-32)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C21H28N6O2S/c1-21(2,3)14-30(28,29)27-11-5-6-15(13-27)25-19-16(7-4-9-22-19)18-12-24-20-17(26-18)8-10-23-20/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
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 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition meas...


Bioorg Med Chem Lett 23: 2522-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.015
BindingDB Entry DOI: 10.7270/Q2BK1DRS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50102648
PNG
(CHEMBL3335686)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C17H26N6O3S/c1-17(2,3)11-27(25,26)23-8-4-5-12(10-23)20-16(24)22-14-9-19-15-13(21-14)6-7-18-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-/s2
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
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 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
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 2.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
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 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
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 |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 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) expressed in SF21 cells using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to...


Bioorg Med Chem Lett 23: 2522-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.015
BindingDB Entry DOI: 10.7270/Q2BK1DRS
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 |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 4n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112530
PNG
(US8618103, I-26)
Show SMILES CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C21H28N6O2S/c1-14(2)13-30(28,29)27-11-15(3)9-16(12-27)25-20-17(5-4-7-22-20)19-10-24-21-18(26-19)6-8-23-21/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50102649
PNG
(CHEMBL3335687)
Show SMILES CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C17H26N6O3S/c1-11(2)10-27(25,26)23-8-12(3)6-13(9-23)20-17(24)22-15-7-19-16-14(21-15)4-5-18-16/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-,13-/s2
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433295
PNG
(CHEMBL2376439)
Show SMILES CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C5CC5)C(=O)N5CC(C5)C#N)c4n3)cc12 |r|
Show InChI InChI=1S/C27H27N7O4/c1-14(35)31-21-7-5-16-4-6-18(8-19(16)21)38-22-11-30-25-24(32-22)20(10-29-25)26(36)33-23(17-2-3-17)27(37)34-12-15(9-28)13-34/h4,6,8,10-11,15,17,21,23H,2-3,5,7,12-13H2,1H3,(H,29,30)(H,31,35)(H,33,36)/t21-,23-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition meas...


Bioorg Med Chem Lett 23: 2522-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.015
BindingDB Entry DOI: 10.7270/Q2BK1DRS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50102647
PNG
(CHEMBL3335685)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/s2
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50102639
PNG
(CHEMBL3335678)
Show SMILES FC(F)(F)CN1CCCC(C1)NC(=O)Nc1cnc2[nH]ccc2n1
Show InChI InChI=1/C14H17F3N6O/c15-14(16,17)8-23-5-1-2-9(7-23)20-13(24)22-11-6-19-12-10(21-11)3-4-18-12/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)(H2,20,21,22,24)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440019
PNG
(CHEMBL2425654)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:4.7,wD:1.0,(2.77,-16.29,;4.12,-17.05,;4.13,-18.6,;5.48,-19.36,;6.8,-18.58,;6.79,-17.04,;5.47,-16.28,;8.15,-19.35,;9.49,-18.57,;9.49,-17.03,;10.83,-16.26,;12.15,-17.02,;12.16,-18.57,;10.83,-19.34,;13.49,-19.34,;14.91,-18.78,;15.89,-19.97,;15.06,-21.27,;15.46,-22.75,;14.39,-23.83,;12.88,-23.42,;12.49,-21.97,;13.58,-20.87,)|
Show InChI InChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)/t11-,12-
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n/an/a 7.80n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426616
PNG
(CHEMBL2325899)
Show SMILES CC(C)[C@H](C)NC(=O)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C15H20N4O/c1-8(2)9(3)18-15(20)11-6-16-14-13(11)19-12(7-17-14)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t9-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112599
PNG
(US8618103, I-95)
Show SMILES CC[C@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426602
PNG
(CHEMBL2325894)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C17H18N6O2/c1-9(17(25)23-7-10(4-18)8-23)21-16(24)12-5-19-15-14(12)22-13(6-20-15)11-2-3-11/h5-6,9-11H,2-3,7-8H2,1H3,(H,19,20)(H,21,24)/t9-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426615
PNG
(CHEMBL2325900)
Show SMILES CC(NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C1CC1
Show InChI InChI=1S/C15H18N4O/c1-8(9-2-3-9)18-15(20)11-6-16-14-13(11)19-12(7-17-14)10-4-5-10/h6-10H,2-5H2,1H3,(H,16,17)(H,18,20)
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n/an/a 8.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426603
PNG
(CHEMBL2325912)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CCC(C1)C#N |r|
Show InChI InChI=1S/C18H20N6O2/c1-10(18(26)24-5-4-11(6-19)9-24)22-17(25)13-7-20-16-15(13)23-14(8-21-16)12-2-3-12/h7-8,10-12H,2-5,9H2,1H3,(H,20,21)(H,22,25)/t10-,11?/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM112546
PNG
(US8618103, I-42)
Show SMILES O=S(=O)(CC#N)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C18H19N7O2S/c19-6-10-28(26,27)25-9-2-3-13(12-25)23-17-14(4-1-7-20-17)16-11-22-18-15(24-16)5-8-21-18/h1,4-5,7-8,11,13H,2-3,9-10,12H2,(H,20,23)(H,21,22)/t13-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426617
PNG
(CHEMBL2325902)
Show SMILES CC[C@H](C)NC(=O)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C14H18N4O/c1-3-8(2)17-14(19)10-6-15-13-12(10)18-11(7-16-13)9-4-5-9/h6-9H,3-5H2,1-2H3,(H,15,16)(H,17,19)/t8-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50102646
PNG
(CHEMBL3335684)
Show SMILES CCCS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C15H22N6O3S/c1-2-8-25(23,24)21-7-3-4-11(10-21)18-15(22)20-13-9-17-14-12(19-13)5-6-16-14/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,17)(H2,18,19,20,22)/t11-/s2
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112586
PNG
(US8618103, I-82)
Show SMILES CN1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C21H29N9O2S/c1-28-8-10-29(11-9-28)21-24-12-16(18-13-23-20-17(26-18)5-6-22-20)19(27-21)25-15-4-3-7-30(14-15)33(2,31)32/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H,22,23)(H,24,25,27)/t15-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50426604
PNG
(CHEMBL2325906)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C#N |r|
Show InChI InChI=1S/C16H19N5O/c1-9(16(2,3)8-17)20-15(22)11-6-18-14-13(11)21-12(7-19-14)10-4-5-10/h6-7,9-10H,4-5H2,1-3H3,(H,18,19)(H,20,22)/t9-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50426606
PNG
(CHEMBL2325903)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50402842
PNG
(CHEMBL2208438)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)S(C)(=O)=O)c(=O)c2ccc(C)nc2n1-c1cccc(N)c1
Show InChI InChI=1S/C25H23N3O5S/c1-15-7-12-20-23(29)21(13-16-8-10-19(11-9-16)34(3,31)32)22(25(30)33-2)28(24(20)27-15)18-6-4-5-17(26)14-18/h4-12,14H,13,26H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433296
PNG
(CHEMBL2376437)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C1CC1 |r|
Show InChI InChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition meas...


Bioorg Med Chem Lett 23: 2522-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.015
BindingDB Entry DOI: 10.7270/Q2BK1DRS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM112546
PNG
(US8618103, I-42)
Show SMILES O=S(=O)(CC#N)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C18H19N7O2S/c19-6-10-28(26,27)25-9-2-3-13(12-25)23-17-14(4-1-7-20-17)16-11-22-18-15(24-16)5-8-21-18/h1,4-5,7-8,11,13H,2-3,9-10,12H2,(H,20,23)(H,21,22)/t13-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112605
PNG
(US8618103, I-101)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CC[C@@H](O)C1 |r|
Show InChI InChI=1S/C20H26N8O3S/c1-32(30,31)28-7-2-3-13(11-28)24-18-15(17-10-22-19-16(25-17)4-6-21-19)9-23-20(26-18)27-8-5-14(29)12-27/h4,6,9-10,13-14,29H,2-3,5,7-8,11-12H2,1H3,(H,21,22)(H,23,24,26)/t13-,14+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50102648
PNG
(CHEMBL3335686)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C17H26N6O3S/c1-17(2,3)11-27(25,26)23-8-4-5-12(10-23)20-16(24)22-14-9-19-15-13(21-14)6-7-18-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-/s2
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50102648
PNG
(CHEMBL3335686)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C17H26N6O3S/c1-17(2,3)11-27(25,26)23-8-4-5-12(10-23)20-16(24)22-14-9-19-15-13(21-14)6-7-18-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-/s2
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50102635
PNG
(CHEMBL3335695)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(O)ncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1/C16H19N7O3S/c1-27(25,26)23-6-2-3-10(9-23)20-14-11(7-19-16(24)22-14)13-8-18-15-12(21-13)4-5-17-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,19,20,22,24)/t10-/s2
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426605
PNG
(CHEMBL2325904)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)O |r|
Show InChI InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112591
PNG
(US8618103, I-87)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCOCC1 |r|
Show InChI InChI=1S/C20H26N8O3S/c1-32(29,30)28-6-2-3-14(13-28)24-18-15(17-12-22-19-16(25-17)4-5-21-19)11-23-20(26-18)27-7-9-31-10-8-27/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H,21,22)(H,23,24,26)/t14-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50402843
PNG
(CHEMBL2204113)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)S(=O)(=O)N2CCNCC2)c(=O)c2ccc(C)nc2n1-c1ccccc1
Show InChI InChI=1S/C28H28N4O5S/c1-19-8-13-23-26(33)24(25(28(34)37-2)32(27(23)30-19)21-6-4-3-5-7-21)18-20-9-11-22(12-10-20)38(35,36)31-16-14-29-15-17-31/h3-13,29H,14-18H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112581
PNG
(US8618103, I-77)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(N)ncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C16H20N8O2S/c1-27(25,26)24-6-2-3-10(9-24)21-14-11(7-20-16(17)23-14)13-8-19-15-12(22-13)4-5-18-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)(H3,17,20,21,23)/t10-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50426614
PNG
(CHEMBL2325905)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)O |r|
Show InChI InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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