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Compile Data Set for Download or QSAR

Found 560 hits with Last Name = 'lu' and Initial = 'pj'   
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 JAK2


(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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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
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 |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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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50391996
PNG
(CHEMBL2152300)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1cnc2cnc3[nH]ccc3c12 |r|
Show InChI InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase 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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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50441540
PNG
(CHEMBL2436944)
Show SMILES O=c1[nH]ccc2c(N[C@@H]3CCC[C@@H]3C#N)nc(nc12)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h4-5,7-9,12H,1-3H2,(H,18,24)(H,19,20)(H,21,22,23)/t9-,12-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50392011
PNG
(CHEMBL2152401)
Show SMILES N#CCCN1CCC(CC1)n1cnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C16H18N6/c17-5-1-7-21-8-3-12(4-9-21)22-11-20-14-10-19-16-13(15(14)22)2-6-18-16/h2,6,10-12H,1,3-4,7-9H2,(H,18,19)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402094
PNG
(CHEMBL2206639)
Show SMILES CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
Show InChI InChI=1S/C18H23N5O2S/c1-26(24,25)21-7-5-16-22-14-10-20-18-13(4-6-19-18)17(14)23(16)15-9-11-2-3-12(15)8-11/h4,6,10-12,15,21H,2-3,5,7-9H2,1H3,(H,19,20)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393757
PNG
(CHEMBL2159143)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
Show InChI InChI=1S/C17H20N6/c1-12-21-15-11-20-17-14(3-7-19-17)16(15)23(12)13-4-9-22(10-5-13)8-2-6-18/h3,7,11,13H,2,4-5,8-10H2,1H3,(H,19,20)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50441557
PNG
(CHEMBL2436945)
Show SMILES CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1 |r|
Show InChI InChI=1S/C15H17N5O/c1-2-12-19-13-10(6-7-17-15(13)21)14(20-12)18-11-5-3-4-9(11)8-16/h6-7,9,11H,2-5H2,1H3,(H,17,21)(H,18,19,20)/t9-,11-/m1/s1
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1n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase in calf intestinal mucosa.


Bioorg Med Chem Lett 6: 2417-2420 (1996)


Article DOI: 10.1016/0960-894X(96)00439-8
BindingDB Entry DOI: 10.7270/Q2PK0G3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50391996
PNG
(CHEMBL2152300)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1cnc2cnc3[nH]ccc3c12 |r|
Show InChI InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393753
PNG
(CHEMBL2159202)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F |r|
Show InChI InChI=1S/C14H16FN5/c1-8-19-11-7-18-14-9(2-5-17-14)13(11)20(8)12-3-4-16-6-10(12)15/h2,5,7,10,12,16H,3-4,6H2,1H3,(H,17,18)/t10-,12-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393739
PNG
(CHEMBL2159142)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H23N5/c1-15-24-19-13-23-21-18(7-10-22-21)20(19)26(15)17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393756
PNG
(CHEMBL2159198)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C15H18N4/c1-10-18-13-9-17-15-12(7-8-16-15)14(13)19(10)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50435526
PNG
(CHEMBL2392500)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12 |r|
Show InChI InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393750
PNG
(CHEMBL2159205)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCCC#N |r,wU:16.22,wD:13.15,(11.06,-.77,;11.78,-2.13,;11.1,-3.52,;12.21,-4.59,;12.16,-6.13,;13.46,-6.94,;14.82,-6.22,;16.27,-6.76,;17.22,-5.54,;16.36,-4.26,;14.88,-4.68,;13.57,-3.87,;13.31,-2.35,;14.65,-1.58,;15.98,-2.35,;17.31,-1.58,;17.31,-.04,;15.98,.73,;14.64,-.04,;18.65,.73,;18.64,2.27,;17.31,3.04,;17.31,4.58,;17.31,6.12,)|
Show InChI InChI=1S/C18H22N6/c1-12-23-16-11-22-18-15(7-10-21-18)17(16)24(12)14-5-3-13(4-6-14)20-9-2-8-19/h7,10-11,13-14,20H,2-6,9H2,1H3,(H,21,22)/t13-,14-
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402076
PNG
(CHEMBL2206624)
Show SMILES CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
Show InChI InChI=1S/C19H25N7O2S/c1-29(27,28)23-9-4-17-24-16-13-22-19-15(3-8-21-19)18(16)26(17)14-5-11-25(12-6-14)10-2-7-20/h3,8,13-14,23H,2,4-6,9-12H2,1H3,(H,21,22)
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1.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393744
PNG
(CHEMBL2159210)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1 |r|
Show InChI InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h5-6,8,10-11,20H,2-4,7H2,1H3,(H,16,17)/t10-,11-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50441544
PNG
(CHEMBL2436939)
Show SMILES CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1 |r|
Show InChI InChI=1S/C14H16N6O/c1-16-14-19-11-9(5-6-17-13(11)21)12(20-14)18-10-4-2-3-8(10)7-15/h5-6,8,10H,2-4H2,1H3,(H,17,21)(H2,16,18,19,20)/t8-,10-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393751
PNG
(CHEMBL2159204)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
Show InChI InChI=1S/C14H15F2N5/c1-8-20-10-6-19-13-9(2-5-18-13)12(10)21(8)11-3-4-17-7-14(11,15)16/h2,5-6,11,17H,3-4,7H2,1H3,(H,18,19)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50441540
PNG
(CHEMBL2436944)
Show SMILES O=c1[nH]ccc2c(N[C@@H]3CCC[C@@H]3C#N)nc(nc12)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h4-5,7-9,12H,1-3H2,(H,18,24)(H,19,20)(H,21,22,23)/t9-,12-/m1/s1
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2n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50435523
PNG
(CHEMBL2392488)
Show SMILES N#CCCN1CCC(CC1)n1nnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C15H17N7/c16-5-1-7-21-8-3-11(4-9-21)22-14-12-2-6-17-15(12)18-10-13(14)19-20-22/h2,6,10-11H,1,3-4,7-9H2,(H,17,18)
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2.10n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402098
PNG
(CHEMBL2206634)
Show SMILES CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C17H23N5O2S/c1-25(23,24)20-10-8-15-21-14-11-19-17-13(7-9-18-17)16(14)22(15)12-5-3-2-4-6-12/h7,9,11-12,20H,2-6,8,10H2,1H3,(H,18,19)
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2.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50393757
PNG
(CHEMBL2159143)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
Show InChI InChI=1S/C17H20N6/c1-12-21-15-11-20-17-14(3-7-19-17)16(15)23(12)13-4-9-22(10-5-13)8-2-6-18/h3,7,11,13H,2,4-5,8-10H2,1H3,(H,19,20)
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2.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402103
PNG
(CHEMBL2206629)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
Show InChI InChI=1S/C15H19N5O2S2/c1-24(21,22)18-8-13-19-12-7-17-15-11(4-5-16-15)14(12)20(13)10-3-2-6-23-9-10/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,17)
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2.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50435524
PNG
(CHEMBL2392485)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n1nnc2cnc3[nH]ccc3c12 |r|
Show InChI InChI=1S/C17H22N6O2/c1-17(2,3)25-16(24)20-10-4-5-11(8-10)23-14-12-6-7-18-15(12)19-9-13(14)21-22-23/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19)(H,20,24)/t10-,11-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402099
PNG
(CHEMBL2206633)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C16H21N5O2S/c1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h7-9,11,19H,2-6,10H2,1H3,(H,17,18)
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2.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402100
PNG
(CHEMBL2206632)
Show SMILES CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C18H23N5O/c1-12(24)19-10-8-16-22-15-11-21-18-14(7-9-20-18)17(15)23(16)13-5-3-2-4-6-13/h7,9,11,13H,2-6,8,10H2,1H3,(H,19,24)(H,20,21)
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2.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393747
PNG
(CHEMBL2159208)
Show SMILES COC(=O)N[C@H]1CC[C@@H](CC1)n1c(C)nc2cnc3[nH]ccc3c12 |r,wU:5.4,wD:8.11,(17.33,-10.61,;15.8,-10.54,;14.97,-11.83,;13.43,-11.76,;15.74,-13.16,;14.98,-14.5,;15.73,-15.84,;14.96,-17.17,;13.42,-17.16,;12.65,-15.81,;13.44,-14.49,;12.63,-18.48,;11.09,-18.35,;10.3,-17.03,;10.49,-19.77,;11.66,-20.78,;11.69,-22.31,;13.03,-23.07,;14.35,-22.27,;15.82,-22.72,;16.71,-21.46,;15.78,-20.23,;14.32,-20.73,;12.97,-19.98,)|
Show InChI InChI=1S/C17H21N5O2/c1-10-20-14-9-19-16-13(7-8-18-16)15(14)22(10)12-5-3-11(4-6-12)21-17(23)24-2/h7-9,11-12H,3-6H2,1-2H3,(H,18,19)(H,21,23)/t11-,12-
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2.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393754
PNG
(CHEMBL2159200)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1 |r|
Show InChI InChI=1S/C14H16N4O/c1-9-17-12-7-16-14-11(4-5-15-14)13(12)18(9)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)/t10-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402091
PNG
(CHEMBL2206061)
Show SMILES N#CCCN1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)C1CC1
Show InChI InChI=1S/C19H22N6/c20-7-1-9-24-10-5-14(6-11-24)25-17-15-4-8-21-18(15)22-12-16(17)23-19(25)13-2-3-13/h4,8,12-14H,1-3,5-6,9-11H2,(H,21,22)
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2.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50393739
PNG
(CHEMBL2159142)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H23N5/c1-15-24-19-13-23-21-18(7-10-22-21)20(19)26(15)17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23)
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2.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50441557
PNG
(CHEMBL2436945)
Show SMILES CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1 |r|
Show InChI InChI=1S/C15H17N5O/c1-2-12-19-13-10(6-7-17-15(13)21)14(20-12)18-11-5-3-4-9(11)8-16/h6-7,9,11H,2-5H2,1H3,(H,17,21)(H,18,19,20)/t9-,11-/m1/s1
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3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402095
PNG
(CHEMBL2206637)
Show SMILES CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
Show InChI InChI=1S/C18H21N5O/c1-10(24)20-9-16-22-14-8-21-18-13(4-5-19-18)17(14)23(16)15-7-11-2-3-12(15)6-11/h4-5,8,11-12,15H,2-3,6-7,9H2,1H3,(H,19,21)(H,20,24)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50441546
PNG
(CHEMBL2436943)
Show SMILES O=c1[nH]ccc2c(N[C@@H]3CCC[C@@H]3C#N)nc(nc12)-c1ccccc1 |r|
Show InChI InChI=1S/C19H17N5O/c20-11-13-7-4-8-15(13)22-18-14-9-10-21-19(25)16(14)23-17(24-18)12-5-2-1-3-6-12/h1-3,5-6,9-10,13,15H,4,7-8H2,(H,21,25)(H,22,23,24)/t13-,15-/m1/s1
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3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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3.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK3 kinase domain using N-terminal 5-carboxyfluorescein-tagged Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Val-Arg as substrate after 30 mins


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402096
PNG
(CHEMBL2206636)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCCC1
Show InChI InChI=1S/C17H23N5O2S/c1-25(23,24)20-11-15-21-14-10-19-17-13(8-9-18-17)16(14)22(15)12-6-4-2-3-5-7-12/h8-10,12,20H,2-7,11H2,1H3,(H,18,19)
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3.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402077
PNG
(CHEMBL2206623)
Show SMILES CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
Show InChI InChI=1S/C20H25N7O/c1-14(28)22-9-4-18-25-17-13-24-20-16(3-8-23-20)19(17)27(18)15-5-11-26(12-6-15)10-2-7-21/h3,8,13,15H,2,4-6,9-12H2,1H3,(H,22,28)(H,23,24)
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3.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50288072
PNG
((Z)-(2S,3R)-3-(6-Amino-purin-9-yl)-non-5-en-2-ol |...)
Show SMILES CCC\C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h5-6,8-11,20H,3-4,7H2,1-2H3,(H2,15,16,17)/b6-5-/t10-,11+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase in calf intestinal mucosa.


Bioorg Med Chem Lett 6: 2417-2420 (1996)


Article DOI: 10.1016/0960-894X(96)00439-8
BindingDB Entry DOI: 10.7270/Q2PK0G3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50435523
PNG
(CHEMBL2392488)
Show SMILES N#CCCN1CCC(CC1)n1nnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C15H17N7/c16-5-1-7-21-8-3-11(4-9-21)22-14-12-2-6-17-15(12)18-10-13(14)19-20-22/h2,6,10-11H,1,3-4,7-9H2,(H,17,18)
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3.70n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50435526
PNG
(CHEMBL2392500)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12 |r|
Show InChI InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402093
PNG
(CHEMBL2206058)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@@H]2CC[C@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50441549
PNG
(CHEMBL2436965)
Show SMILES O=c1[nH]ccc2c(N[C@@H]3CCC[C@@H]3C#N)ncnc12 |r|
Show InChI InChI=1S/C13H13N5O/c14-6-8-2-1-3-10(8)18-12-9-4-5-15-13(19)11(9)16-7-17-12/h4-5,7-8,10H,1-3H2,(H,15,19)(H,16,17,18)/t8-,10-/m1/s1
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4n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402104
PNG
(CHEMBL2206628)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1 |r|
Show InChI InChI=1S/C16H21N5O3S/c1-25(23,24)19-9-14-20-13-8-18-16-12(5-6-17-16)15(13)21(14)10-3-2-4-11(22)7-10/h5-6,8,10-11,19,22H,2-4,7,9H2,1H3,(H,17,18)/t10-,11-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50402089
PNG
(CHEMBL2206611)
Show SMILES N#CCCN1CCC(CC1)n1c(nc2cnc3[nH]ccc3c12)C1CCC1
Show InChI InChI=1S/C20H24N6/c21-8-2-10-25-11-6-15(7-12-25)26-18-16-5-9-22-19(16)23-13-17(18)24-20(26)14-3-1-4-14/h5,9,13-15H,1-4,6-7,10-12H2,(H,22,23)
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4.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Th...


Bioorg Med Chem Lett 22: 7627-33 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.008
BindingDB Entry DOI: 10.7270/Q2P55PPP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393749
PNG
(CHEMBL2159206)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NS(C)(=O)=O |r,wU:16.22,wD:13.15,(26.65,-1.88,;27.4,-3.22,;26.74,-4.62,;27.86,-5.67,;27.83,-7.21,;29.15,-8.01,;30.5,-7.27,;31.96,-7.77,;32.88,-6.55,;32.01,-5.28,;30.53,-5.73,;29.21,-4.93,;28.93,-3.42,;29.74,-2.11,;31.28,-2.16,;32.09,-.84,;31.36,.51,;29.82,.56,;29.01,-.75,;32.17,1.82,;31.44,3.18,;32.26,4.49,;29.95,2.78,;30.35,4.28,)|
Show InChI InChI=1S/C16H21N5O2S/c1-10-19-14-9-18-16-13(7-8-17-16)15(14)21(10)12-5-3-11(4-6-12)20-24(2,22)23/h7-9,11-12,20H,3-6H2,1-2H3,(H,17,18)/t11-,12-
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4.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50441544
PNG
(CHEMBL2436939)
Show SMILES CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1 |r|
Show InChI InChI=1S/C14H16N6O/c1-16-14-19-11-9(5-6-17-13(11)21)12(20-14)18-10-4-2-3-8(10)7-15/h5-6,8,10H,2-4H2,1H3,(H,17,21)(H2,16,18,19,20)/t8-,10-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 5923-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.082
BindingDB Entry DOI: 10.7270/Q2ST7R9T
More data for this
Ligand-Target Pair
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