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Compile Data Set for Download or QSAR

Found 224 hits of kd for JAK1/TYK2
having polymerids = 4917 and
complexids = 50000450   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100350
PNG
(US8501944, 372 | US8501944, 375)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 6.70 4.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
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>1.00E+4n/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity to JAK1


Bioorg Med Chem Lett 20: 7454-7 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100348
PNG
(US8501944, 370 | US8501944, 374)
Show SMILES COCC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C21H27N7O3/c1-31-13-18(29)28-10-8-27(9-11-28)16-6-4-15(5-7-16)25-21-23-12-17(19(22)30)20(26-21)24-14-2-3-14/h4-7,12,14H,2-3,8-11,13H2,1H3,(H2,22,30)(H2,23,24,25,26)
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n/an/an/a 6.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100349
PNG
(US8501944, 371)
Show SMILES CNC(=O)[C@H]1CCCN(C1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C21H27N7O2/c1-23-20(30)13-3-2-10-28(12-13)16-8-6-15(7-9-16)26-21-24-11-17(18(22)29)19(27-21)25-14-4-5-14/h6-9,11,13-14H,2-5,10,12H2,1H3,(H2,22,29)(H,23,30)(H2,24,25,26,27)/t13-/m0/s1
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n/an/an/a 11n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100350
PNG
(US8501944, 372 | US8501944, 375)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/an/a 4.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100351
PNG
(US8501944, 373 | US8501944, 376)
Show SMILES NC(=O)[C@@H]1CCCN(C1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H25N7O2/c21-17(28)12-2-1-9-27(11-12)15-7-5-14(6-8-15)25-20-23-10-16(18(22)29)19(26-20)24-13-3-4-13/h5-8,10,12-13H,1-4,9,11H2,(H2,21,28)(H2,22,29)(H2,23,24,25,26)/t12-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100348
PNG
(US8501944, 370 | US8501944, 374)
Show SMILES COCC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C21H27N7O3/c1-31-13-18(29)28-10-8-27(9-11-28)16-6-4-15(5-7-16)25-21-23-12-17(19(22)30)20(26-21)24-14-2-3-14/h4-7,12,14H,2-3,8-11,13H2,1H3,(H2,22,30)(H2,23,24,25,26)
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n/an/an/a 6.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100351
PNG
(US8501944, 373 | US8501944, 376)
Show SMILES NC(=O)[C@@H]1CCCN(C1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H25N7O2/c21-17(28)12-2-1-9-27(11-12)15-7-5-14(6-8-15)25-20-23-10-16(18(22)29)19(26-20)24-13-3-4-13/h5-8,10,12-13H,1-4,9,11H2,(H2,21,28)(H2,22,29)(H2,23,24,25,26)/t12-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100348
PNG
(US8501944, 370 | US8501944, 374)
Show SMILES COCC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C21H27N7O3/c1-31-13-18(29)28-10-8-27(9-11-28)16-6-4-15(5-7-16)25-21-23-12-17(19(22)30)20(26-21)24-14-2-3-14/h4-7,12,14H,2-3,8-11,13H2,1H3,(H2,22,30)(H2,23,24,25,26)
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n/an/an/a 6.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100349
PNG
(US8501944, 371)
Show SMILES CNC(=O)[C@H]1CCCN(C1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C21H27N7O2/c1-23-20(30)13-3-2-10-28(12-13)16-8-6-15(7-9-16)26-21-24-11-17(18(22)29)19(27-21)25-14-4-5-14/h6-9,11,13-14H,2-5,10,12H2,1H3,(H2,22,29)(H,23,30)(H2,24,25,26,27)/t13-/m0/s1
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n/an/an/a 11n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100350
PNG
(US8501944, 372 | US8501944, 375)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/an/a 4.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100351
PNG
(US8501944, 373 | US8501944, 376)
Show SMILES NC(=O)[C@@H]1CCCN(C1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H25N7O2/c21-17(28)12-2-1-9-27(11-12)15-7-5-14(6-8-15)25-20-23-10-16(18(22)29)19(26-20)24-13-3-4-13/h5-8,10,12-13H,1-4,9,11H2,(H2,21,28)(H2,22,29)(H2,23,24,25,26)/t12-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100348
PNG
(US8501944, 370 | US8501944, 374)
Show SMILES COCC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C21H27N7O3/c1-31-13-18(29)28-10-8-27(9-11-28)16-6-4-15(5-7-16)25-21-23-12-17(19(22)30)20(26-21)24-14-2-3-14/h4-7,12,14H,2-3,8-11,13H2,1H3,(H2,22,30)(H2,23,24,25,26)
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n/an/an/a 6.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100350
PNG
(US8501944, 372 | US8501944, 375)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/an/a 4.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM100351
PNG
(US8501944, 373 | US8501944, 376)
Show SMILES NC(=O)[C@@H]1CCCN(C1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C20H25N7O2/c21-17(28)12-2-1-9-27(11-12)15-7-5-14(6-8-15)25-20-23-10-16(18(22)29)19(26-20)24-13-3-4-13/h5-8,10,12-13H,1-4,9,11H2,(H2,21,28)(H2,22,29)(H2,23,24,25,26)/t12-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
This assay is an ATP-site dependent competition binding assay in which human kinases of interest are fused to a proprietary tag (T7 bacteriophage). T...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM214688
PNG
(US9295672, (4-fluorophenyl)(4-((5-methyl-1H-pyraz...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)C(O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
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n/an/an/a 6.00E+3n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM214689
PNG
(US9295672, (S)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m0/s1
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n/an/an/a 2.50E+3n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM214690
PNG
(US9295672, (R)-(4-fluorophenyl)(4-((5-methyl-1H-py...)
Show SMILES Cc1cc(Nc2nc(nc3ccccc23)[C@H](O)c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m1/s1
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n/an/an/a 1.50E+4n/an/an/an/an/a



Ambit Biosciences Corporation

US Patent


Assay Description
For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM202553
PNG
((E/Z)-2-cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidaz...)
Show SMILES CN(C)C(=O)C(=C\c1ccc(o1)-c1nc2cnc3[nH]ccc3c2n1C1CCCCC1)\C#N
Show InChI InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
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n/an/an/a 69.7n/an/an/an/an/a



Eberhard-Karls-University Tuebingen



Assay Description
The assay is based on the displacement of a reporter probe by a test compound. Close proximity of the probe and the targeted kinase result in emissio...


Cell Chem Biol 23: 1335-1340 (2016)

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50326054
PNG
(CHEMBL1240703)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33+,35+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 8.80n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JH1 catalytic domain JAK1


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 49n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM13535
PNG
(4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JAK1 JH2 domain


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a 670n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to JH1 catalytic domain JAK1


Blood 114: 2984-92 (2009)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM25919
PNG
(BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...)
Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 8.80n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM13535
PNG
(4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/an/a 300n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM36409
PNG
(2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin...)
Show SMILES CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
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n/an/an/a 3.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM32362
PNG
(5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]m...)
Show SMILES COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
Show InChI InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50242737
PNG
((R,Z)-5-(2,6-dichlorobenzylsulfonyl)-3-((3,5-dimet...)
Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
Show InChI InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1
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n/an/an/a 2.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50132260
PNG
(2-(2-Chloro-4-iodo-phenylamino)-N-cyclopropylmetho...)
Show SMILES Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F
Show InChI InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/an/a 18n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM25628
PNG
(2-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5...)
Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,18,24H,2,4,9-10H2
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n/an/an/a 7.80E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH1domain-catalytic) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/an/a 4.80n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for JAK1(JH2domain-pseudokinase) kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
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