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Compile Data Set for Download or QSAR

Found 810 hits with Last Name = 'menet' and Initial = 'cj'   
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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n/an/a 0.200n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031743
PNG
(CHEMBL3360349)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)NCCc3ccn(n3)-c3ccccc3)n2n1)C1CC1
Show InChI InChI=1S/C28H25N7O2/c36-26(29-17-15-22-16-18-34(32-22)23-5-2-1-3-6-23)20-11-9-19(10-12-20)24-7-4-8-25-30-28(33-35(24)25)31-27(37)21-13-14-21/h1-12,16,18,21H,13-15,17H2,(H,29,36)(H,31,33,37)
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n/an/a 0.600n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.20n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031745
PNG
(CHEMBL3360351 | US10206907, Compound 225)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CNc4ccccc4CC#N)cc3)n2n1)C1CC1
Show InChI InChI=1S/C25H22N6O/c26-15-14-18-4-1-2-5-21(18)27-16-17-8-10-19(11-9-17)22-6-3-7-23-28-25(30-31(22)23)29-24(32)20-12-13-20/h1-11,20,27H,12-14,16H2,(H,29,30,32)
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n/an/a 1.40n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031760
PNG
(CHEMBL3360330)
Show SMILES COc1ccc(cc1)-c1cccc2nc(Nc3ccc(NC(C)=O)cc3)nn12
Show InChI InChI=1S/C21H19N5O2/c1-14(27)22-16-8-10-17(11-9-16)23-21-24-20-5-3-4-19(26(20)25-21)15-6-12-18(28-2)13-7-15/h3-13H,1-2H3,(H,22,27)(H,23,25)
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n/an/a 2.80n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM128101
PNG
(US10206907, Compound 330 | US8796457, 1 | US950575...)
Show SMILES CC1(C)CN(C1)C(=O)c1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)
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n/an/a 6.60n/an/an/an/an/a25



Galapagos NV

US Patent


Assay Description
Recombinant human JAK1 (catalytic domain, amino acids 866-1154; catalog number PV4774) was purchased from Invitrogen. 1 ng of JAK1 was incubated with...


US Patent US8796457 (2014)


BindingDB Entry DOI: 10.7270/Q2XK8D70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))
BDBM128101
PNG
(US10206907, Compound 330 | US8796457, 1 | US950575...)
Show SMILES CC1(C)CN(C1)C(=O)c1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)
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n/an/a 6.60n/an/an/an/an/a25



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 (catalytic domain, amino acids 866-1154; catalog number PV4774) was purchased from Invitrogen. 1 ng of JAK1 was incubated with...


US Patent US9505754 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2VDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154]


()
BDBM103737
PNG
(US10206907, Compound 234 | US11000528, Cpd # 11 | ...)
Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1
Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30)
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n/an/a 7.69n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubat...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103737
PNG
(US10206907, Compound 234 | US11000528, Cpd # 11 | ...)
Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1
Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30)
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n/an/a 7.69n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031744
PNG
(CHEMBL3360350)
Show SMILES OCc1cc(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)ccc1O
Show InChI InChI=1S/C24H22N4O3/c29-14-19-13-16(6-11-21(19)30)12-15-4-7-17(8-5-15)20-2-1-3-22-25-24(27-28(20)22)26-23(31)18-9-10-18/h1-8,11,13,18,29-30H,9-10,12,14H2,(H,26,27,31)
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n/an/a 8.30n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 10n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [808-1132]


(Homo sapiens (Human))
BDBM103737
PNG
(US10206907, Compound 234 | US11000528, Cpd # 11 | ...)
Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1
Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30)
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n/an/a 15.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated w...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM103737
PNG
(US10206907, Compound 234 | US11000528, Cpd # 11 | ...)
Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1
Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30)
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n/an/a 15.5n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031738
PNG
(CHEMBL3360355)
Show SMILES FC(F)(F)C(=O)NCc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C19H16F3N5O2/c20-19(21,22)17(29)23-10-11-4-6-12(7-5-11)14-2-1-3-15-24-18(26-27(14)15)25-16(28)13-8-9-13/h1-7,13H,8-10H2,(H,23,29)(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103736
PNG
(US10206907, Compound 207 | US11000528, Cpd # 10 | ...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)N3CCS(=O)(=O)CC3)n2n1)C1CC1
Show InChI InChI=1S/C21H21N5O4S/c27-19(15-6-7-15)23-21-22-18-3-1-2-17(26(18)24-21)14-4-8-16(9-5-14)20(28)25-10-12-31(29,30)13-11-25/h1-5,8-9,15H,6-7,10-13H2,(H,23,24,27)
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n/an/a 18.2n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154]


()
BDBM103736
PNG
(US10206907, Compound 207 | US11000528, Cpd # 10 | ...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)N3CCS(=O)(=O)CC3)n2n1)C1CC1
Show InChI InChI=1S/C21H21N5O4S/c27-19(15-6-7-15)23-21-22-18-3-1-2-17(26(18)24-21)14-4-8-16(9-5-14)20(28)25-10-12-31(29,30)13-11-25/h1-5,8-9,15H,6-7,10-13H2,(H,23,24,27)
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n/an/a 18.2n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubat...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031742
PNG
(CHEMBL3360348 | US10206907, Compound 59)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(NS(=O)(=O)C4CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C19H19N5O3S/c25-18(13-4-5-13)21-19-20-17-3-1-2-16(24(17)22-19)12-6-8-14(9-7-12)23-28(26,27)15-10-11-15/h1-3,6-9,13,15,23H,4-5,10-11H2,(H,21,22,25)
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n/an/a 23n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103737
PNG
(US10206907, Compound 234 | US11000528, Cpd # 11 | ...)
Show SMILES FC1(F)CCN(Cc2ccc(cc2)-c2cccc3nc(NC(=O)C4CC4)nn23)CC1
Show InChI InChI=1S/C22H23F2N5O/c23-22(24)10-12-28(13-11-22)14-15-4-6-16(7-5-15)18-2-1-3-19-25-21(27-29(18)19)26-20(30)17-8-9-17/h1-7,17H,8-14H2,(H,26,27,30)
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n/an/a 27n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031804
PNG
(CHEMBL3360341)
Show SMILES CCOc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C18H18N4O2/c1-2-24-14-10-8-12(9-11-14)15-4-3-5-16-19-18(21-22(15)16)20-17(23)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,20,21,23)
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n/an/a 27n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Jak1 protein


(Rattus norvegicus)
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 29n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of rat JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 31.4n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2 [808-1132]


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 31.4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated w...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2 [808-1132]


(Homo sapiens (Human))
BDBM103728
PNG
(US10206907, Compound 18 | US11000528, Cpd # 2 | US...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O2/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)14-25-10-12-28-13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 38.7n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated w...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM103728
PNG
(US10206907, Compound 18 | US11000528, Cpd # 2 | US...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O2/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)14-25-10-12-28-13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 38.7n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(Homo sapiens (Human))
BDBM300426
PNG
(US10130622, Example 00005)
Show SMILES COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(nn(-c3ccc(F)cc3)c2n1)C(C)C
Show InChI InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33)
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n/an/a 40n/an/an/an/an/an/a



AbbVie S.á.r.l.; Galapagos NV

US Patent


Assay Description
For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days aft...


US Patent US10130622 (2018)


BindingDB Entry DOI: 10.7270/Q2KD20ZB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031740
PNG
(CHEMBL3360357 | US10206907, Compound 304)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/c27-20(16-8-9-16)24-21-23-19-3-1-2-18(26(19)25-21)15-6-4-14(5-7-15)12-22-17-10-11-30(28,29)13-17/h1-7,16-17,22H,8-13H2,(H,24,25,27)
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n/an/a 41n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 41.2n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 47.1n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154]


()
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 47.1n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubat...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 48.3n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 50.1n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154]


()
BDBM103728
PNG
(US10206907, Compound 18 | US11000528, Cpd # 2 | US...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O2/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)14-25-10-12-28-13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 50.9n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubat...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103728
PNG
(US10206907, Compound 18 | US11000528, Cpd # 2 | US...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O2/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)14-25-10-12-28-13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 50.9n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103728
PNG
(US10206907, Compound 18 | US11000528, Cpd # 2 | US...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O2/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)14-25-10-12-28-13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 52.1n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 55.5n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 55.7n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [808-1132]


(Homo sapiens (Human))
BDBM103736
PNG
(US10206907, Compound 207 | US11000528, Cpd # 10 | ...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)N3CCS(=O)(=O)CC3)n2n1)C1CC1
Show InChI InChI=1S/C21H21N5O4S/c27-19(15-6-7-15)23-21-22-18-3-1-2-17(26(18)24-21)14-4-8-16(9-5-14)20(28)25-10-12-31(29,30)13-11-25/h1-5,8-9,15H,6-7,10-13H2,(H,23,24,27)
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n/an/a 65.4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated w...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM103736
PNG
(US10206907, Compound 207 | US11000528, Cpd # 10 | ...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(cc3)C(=O)N3CCS(=O)(=O)CC3)n2n1)C1CC1
Show InChI InChI=1S/C21H21N5O4S/c27-19(15-6-7-15)23-21-22-18-3-1-2-17(26(18)24-21)14-4-8-16(9-5-14)20(28)25-10-12-31(29,30)13-11-25/h1-5,8-9,15H,6-7,10-13H2,(H,23,24,27)
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n/an/a 65.4n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031806
PNG
(CHEMBL3360343)
Show SMILES CCOc1ccc(cc1)-c1cccn2nc(NC(=O)C3CC3)nc12
Show InChI InChI=1S/C18H18N4O2/c1-2-24-14-9-7-12(8-10-14)15-4-3-11-22-16(15)19-18(21-22)20-17(23)13-5-6-13/h3-4,7-11,13H,2,5-6H2,1H3,(H,20,21,23)
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n/an/a 67n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [866-1054]


(Homo sapiens (Human))
BDBM128101
PNG
(US10206907, Compound 330 | US8796457, 1 | US950575...)
Show SMILES CC1(C)CN(C1)C(=O)c1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)
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n/an/a 67n/an/an/an/an/a25



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 (catalytic domain, amino acids 866-1154; catalog number PV4210) was purchased from Invitrogen. 0.0125 mU of JAK2 was incubated...


US Patent US9505754 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2VDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50031747
PNG
(CHEMBL3360318)
Show SMILES COc1ccc(cc1)-c1cccc2nc(NC(=O)C3CC3)nn12
Show InChI InChI=1S/C17H16N4O2/c1-23-13-9-7-11(8-10-13)14-3-2-4-15-18-17(20-21(14)15)19-16(22)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H,19,20,22)
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n/an/a 70n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 72.7n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [871-1187]


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 72.7n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human TYK2 catalytic domain (amino acids 871-1187; catalog number 08-147) was purchased from Carna biosciences. 5 ng of TYK2 was incubate...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 73.8n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 79.1n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/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/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 86.8n/an/an/an/an/an/a



Galapagos NV

US Patent


Assay Description
In vitro inhibition assay using various enzyme.


US Patent US8563545 (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM103728
PNG
(US10206907, Compound 18 | US11000528, Cpd # 2 | US...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O2/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)14-25-10-12-28-13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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n/an/a 92n/an/an/an/an/an/a



Galapagos NV

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK1


J Med Chem 57: 9323-42 (2014)


Article DOI: 10.1021/jm501262q
BindingDB Entry DOI: 10.7270/Q2GH9KK6
More data for this
Ligand-Target Pair
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