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Compile Data Set for Download or QSAR

Found 45 hits Enz. Inhib. hit(s) with Target = 'JAK1/TYK2'   
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
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 15n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of TYK2/JAK1 in human PBMC assessed as reduction in IFNalpha-induced STAT1 phosphorylation preincubated for 5 mins followed by IFNalpha st...


J Med Chem 59: 733-49 (2016)


BindingDB Entry DOI: 10.7270/Q2057HSH
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)


Article DOI: 10.1021/jm401490p
BindingDB Entry DOI: 10.7270/Q2ZS2Z3X
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 29n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)


Article DOI: 10.1021/jm401490p
BindingDB Entry DOI: 10.7270/Q2ZS2Z3X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1/TYK2


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

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1/TYK2


(Homo sapiens (Human))
BDBM50146024
PNG
(CHEMBL3765822)
Show SMILES CC(C)[C@@H](C)n1cc(-c2cc(n(C)n2)C(C)(C)O)c2[nH]nc(N)c2c1=O |r|
Show InChI InChI=1/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/s2
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n/an/a 65n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of TYK2/JAK1 in human PBMC assessed as reduction in IFNalpha-induced STAT1 phosphorylation preincubated for 5 mins followed by IFNalpha st...


J Med Chem 59: 733-49 (2016)


BindingDB Entry DOI: 10.7270/Q2057HSH
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243812
PNG
(CHEMBL4059667)
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n/an/a 89n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243852
PNG
(CHEMBL4103698)
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n/an/a 107n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159771
PNG
(US9035074, 22)
Show SMILES CN(CCC#N)S(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:12.14,10.9,(1.61,4.39,;1.61,2.85,;2.94,2.08,;4.28,2.85,;5.61,2.08,;6.94,1.31,;.28,2.08,;-.49,.75,;1.05,.75,;-1.06,2.85,;-2.39,2.08,;-3.88,2.48,;-4.28,1,;-2.79,.6,;-5.61,.23,;-6.94,1,;-5.61,-1.31,;-6.94,-2.08,;-6.94,-3.62,;-5.61,-4.39,;-4.28,-3.62,;-2.81,-4.1,;-1.91,-2.85,;-2.81,-1.61,;-4.28,-2.08,)|
Show InChI InChI=1/C15H21N7O2S/c1-21(7-3-5-16)25(23,24)20-11-8-12(9-11)22(2)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12,20H,3,7-9H2,1-2H3,(H,17,18,19)/t11-,12+
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n/an/a 141n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159747
PNG
(US9035074, 1)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC(F)(F)F)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.48,;-4.28,.71,;-2.94,1.48,;-2.55,2.97,;-1.06,2.57,;-1.46,1.09,;.28,3.34,;1.61,2.57,;.84,1.24,;2.38,1.24,;2.94,3.34,;4.28,2.57,;5.61,1.8,;5.05,3.91,;3.51,1.24,;-4.28,-.83,;-5.61,-1.6,;-5.61,-3.14,;-4.28,-3.91,;-2.94,-3.14,;-1.48,-3.61,;-.57,-2.37,;-1.48,-1.12,;-2.94,-1.6,)|
Show InChI InChI=1/C13H16F3N5O2S/c1-21(12-10-2-3-17-11(10)18-7-19-12)9-4-8(5-9)20-24(22,23)6-13(14,15)16/h2-3,7-9,20H,4-6H2,1H3,(H,17,18,19)/t8-,9+
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n/an/a 147n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243810
PNG
(CHEMBL4093955)
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n/an/a 148n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159779
PNG
(US9035074, 30)
Show SMILES CCCCS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.98,3.24,;4.65,4.01,;3.32,3.24,;1.98,4.01,;.65,3.24,;-.12,1.91,;1.74,2.15,;-.69,4.01,;-1.78,2.92,;-3.32,2.92,;-3.32,1.38,;-1.78,1.38,;-4.65,.61,;-5.98,1.38,;-4.65,-.93,;-5.98,-1.7,;-5.98,-3.24,;-4.65,-4.01,;-3.32,-3.24,;-1.85,-3.72,;-.95,-2.47,;-1.85,-1.22,;-3.32,-1.7,)|
Show InChI InChI=1/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19)/t12-,13+
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n/an/a 155n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243869
PNG
(CHEMBL4101374)
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n/an/a 156n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159753
PNG
(US9035074, 6)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1COC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.89,1.77,;-4.55,1,;-3.22,1.77,;-2.82,3.25,;-1.33,2.85,;-1.73,1.37,;,3.62,;1.33,2.85,;.24,1.77,;2.42,1.77,;2.67,3.62,;4,2.85,;4.4,1.37,;5.89,1.77,;5.49,3.25,;-4.55,-.54,;-5.89,-1.31,;-5.89,-2.85,;-4.55,-3.62,;-3.22,-2.85,;-1.76,-3.33,;-.85,-2.08,;-1.76,-.84,;-3.22,-1.31,)|
Show InChI InChI=1/C15H21N5O3S/c1-20(15-13-2-3-16-14(13)17-9-18-15)12-4-11(5-12)19-24(21,22)8-10-6-23-7-10/h2-3,9-12,19H,4-8H2,1H3,(H,16,17,18)/t11-,12+
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n/an/a 160n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243906
PNG
(CHEMBL4063642)
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n/an/a 186n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159748
PNG
(US9035074, 2)
Show SMILES CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:9.11,7.6,(5.44,2.67,;3.95,2.27,;2.86,3.36,;1.37,2.96,;1.37,4.5,;-.11,3.36,;.97,1.48,;-.51,1.08,;-1.85,1.85,;-2.62,.51,;-1.28,-.26,;-4.1,.12,;-5.19,1.2,;-4.1,-1.42,;-5.44,-2.19,;-5.44,-3.73,;-4.1,-4.5,;-2.77,-3.73,;-1.31,-4.21,;-.4,-2.96,;-1.31,-1.72,;-2.77,-2.19,)|
Show InChI InChI=1/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
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n/an/a 189n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1/TYK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
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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Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
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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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)


Article DOI: 10.1021/jm401490p
BindingDB Entry DOI: 10.7270/Q2ZS2Z3X
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243813
PNG
(CHEMBL4068319)
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n/an/a 199n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243840
PNG
(CHEMBL4085264)
PDB

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n/an/a 207n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243843
PNG
(CHEMBL4104105)
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n/an/a 211n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159749
PNG
(US9035074, 3)
Show SMILES CC(C)CS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.44,2.67,;3.95,2.27,;3.55,.79,;2.86,3.36,;1.37,2.96,;1.37,4.5,;-.11,3.36,;.97,1.48,;-.51,1.08,;-1.85,1.85,;-2.62,.51,;-1.28,-.26,;-4.1,.12,;-5.19,1.2,;-4.1,-1.42,;-5.44,-2.19,;-5.44,-3.73,;-4.1,-4.5,;-2.77,-3.73,;-1.31,-4.21,;-.4,-2.96,;-1.31,-1.72,;-2.77,-2.19,)|
Show InChI InChI=1/C15H23N5O2S/c1-10(2)8-23(21,22)19-11-6-12(7-11)20(3)15-13-4-5-16-14(13)17-9-18-15/h4-5,9-12,19H,6-8H2,1-3H3,(H,16,17,18)/t11-,12+
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n/an/a 212n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243839
PNG
(CHEMBL4099048)
PDB

UniProtKB/SwissProt

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n/an/a 216n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243811
PNG
(CHEMBL4087961)
PDB

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n/an/a 256n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159762
PNG
(US9035074, 14)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1CC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.71,1.77,;-4.38,1,;-3.05,1.77,;-2.65,3.25,;-1.16,2.85,;-1.56,1.37,;.17,3.62,;1.51,2.85,;.74,1.52,;2.6,1.77,;2.84,3.62,;4.17,2.85,;4.94,1.52,;5.71,2.85,;-4.38,-.54,;-5.71,-1.31,;-5.71,-2.85,;-4.38,-3.62,;-3.05,-2.85,;-1.58,-3.33,;-.68,-2.08,;-1.58,-.84,;-3.05,-1.31,)|
Show InChI InChI=1/C15H21N5O2S/c1-20(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)19-23(21,22)8-10-2-3-10/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,16,17,18)/t11-,12+
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n/an/a 259n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243856
PNG
(CHEMBL4098094)
PDB

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n/an/a 331n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243837
PNG
(CHEMBL4079179)
PDB

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n/an/a 367n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243905
PNG
(CHEMBL4087044)
PDB

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n/an/a 601n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM139694
PNG
(US8895544, 4)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2CN(CCc2[nH]1)C(=O)c1cnc(cn1)N1CCCCC1
Show InChI InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)
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n/an/a 620n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 767-786 (2017)


BindingDB Entry DOI: 10.7270/Q24J0HDZ
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243838
PNG
(CHEMBL4065613)
PDB

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n/an/a 628n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
The ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striata


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243842
PNG
(CHEMBL4066404)
PDB

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n/an/a 645n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243904
PNG
(CHEMBL4103435)
PDB

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n/an/a 692n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243857
PNG
(CHEMBL4100048)
PDB

UniProtKB/SwissProt

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n/an/a 721n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243850
PNG
(CHEMBL4100431)
PDB

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n/an/a 750n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1/TYK2


(Homo sapiens (Human))
BDBM159764
PNG
(US9035074, 16)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)NCC1CC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.38,1.1,;-5.05,.33,;-3.71,1.1,;-3.32,2.59,;-1.83,2.19,;-2.23,.7,;-.49,2.96,;.84,2.19,;.07,.85,;1.61,.85,;2.17,2.96,;3.51,2.19,;4.84,2.96,;6.38,2.96,;5.61,4.29,;-5.05,-1.21,;-6.38,-1.98,;-6.38,-3.52,;-5.05,-4.29,;-3.71,-3.52,;-2.25,-4,;-1.34,-2.75,;-2.25,-1.51,;-3.71,-1.98,)|
Show InChI InChI=1/C15H22N6O2S/c1-21(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)20-24(22,23)19-8-10-2-3-10/h4-5,9-12,19-20H,2-3,6-8H2,1H3,(H,16,17,18)/t11-,12+
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n/an/a 773n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243851
PNG
(CHEMBL4092805)
PDB

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n/an/a 930n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
PDB

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n/an/a 1.19E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | VRT-831...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)


Article DOI: 10.1021/jm401490p
BindingDB Entry DOI: 10.7270/Q2ZS2Z3X
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243858
PNG
(CHEMBL4090590)
PDB

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



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50021657
PNG
(CHEMBL3297839)
Show SMILES O=C(Nc1nc2CC=CC(c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 |c:7|
Show InChI InChI=1S/C21H25N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-2,4-7,17-18H,3,8-14H2,(H,23,24,27)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by ...


J Med Chem 57: 5023-38 (2014)


Article DOI: 10.1021/jm401490p
BindingDB Entry DOI: 10.7270/Q2ZS2Z3X
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243855
PNG
(CHEMBL4085011)
PDB

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n/an/a 2.48E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM159748
PNG
(US9035074, 2)
Show SMILES CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:9.11,7.6,(5.44,2.67,;3.95,2.27,;2.86,3.36,;1.37,2.96,;1.37,4.5,;-.11,3.36,;.97,1.48,;-.51,1.08,;-1.85,1.85,;-2.62,.51,;-1.28,-.26,;-4.1,.12,;-5.19,1.2,;-4.1,-1.42,;-5.44,-2.19,;-5.44,-3.73,;-4.1,-4.5,;-2.77,-3.73,;-1.31,-4.21,;-.4,-2.96,;-1.31,-1.72,;-2.77,-2.19,)|
Show InChI InChI=1/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
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n/an/a 2.51E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1/TYK2


(Homo sapiens (Human))
BDBM139694
PNG
(US8895544, 4)
Show SMILES CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2CN(CCc2[nH]1)C(=O)c1cnc(cn1)N1CCCCC1
Show InChI InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 767-786 (2017)


BindingDB Entry DOI: 10.7270/Q24J0HDZ
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50261794
PNG
(CHEMBL4065693)
PDB

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n/an/a 4.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development, Princeton, NJ 08543-4000, USA. Electronic address: james.kempson@bms.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4622-4625 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.023
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243847
PNG
(CHEMBL4101725)
PDB

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n/an/a 6.45E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair