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Compile Data Set for Download or QSAR

Found 278 hits with Last Name = 'sambrone' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase 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
PDB

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



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (828-1132) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
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 human JAK1 (837-1142) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4084436
PNG
PDB

KEGG

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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4062758
PNG
PDB

KEGG

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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


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

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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human GST-fused JAK3 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4075453
PNG
PDB

KEGG

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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4071399
PNG
PDB

KEGG

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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120128
PNG
(US8697708, 2)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1
Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)
PDB

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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4069942
PNG
PDB

KEGG

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4092116
PNG
PDB

KEGG

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4062680
PNG
PDB

KEGG

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4093872
PNG
PDB

KEGG

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4074130
PNG
PDB

KEGG

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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4092191
PNG
PDB

KEGG

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4076947
PNG
PDB

KEGG

UniProtKB/SwissProt

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

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
PDB

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human GST-fused JAK1 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


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

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human GST-fused JAK2 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4099854
PNG
PDB

KEGG

UniProtKB/SwissProt

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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4093172
PNG
PDB

KEGG

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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4070262
PNG
PDB

KEGG

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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4080904
PNG
PDB

KEGG

UniProtKB/SwissProt

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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4097446
PNG
PDB

KEGG

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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4100889
PNG
PDB

KEGG

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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL2387223
PNG
PDB

KEGG

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1.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4064189
PNG
PDB

KEGG

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1.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4065419
PNG
PDB

KEGG

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



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
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 human JAK3 (781-1124) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50434821
PNG
(CHEMBL2387224)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)
PDB

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4.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4105148
PNG
PDB

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5.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4070262
PNG
PDB

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5.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4093872
PNG
PDB

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6.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4093172
PNG
PDB

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6.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4068427
PNG
PDB

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8.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4093092
PNG
PDB

KEGG

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9.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4080904
PNG
PDB

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10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4075131
PNG
PDB

KEGG

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13n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4097446
PNG
PDB

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14n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4084436
PNG
PDB

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14n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4082575
PNG
PDB

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16n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4075453
PNG
PDB

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16n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4101734
PNG
PDB

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17n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4089568
PNG
PDB

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19n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
CHEMBL4085414
PNG
PDB

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20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50439017
PNG
(CHEMBL2420827)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccncn2)c1
Show InChI InChI=1S/C16H11Cl2N5O/c17-11-2-1-3-12(18)15(11)16(24)22-10-4-7-20-14(8-10)23-13-5-6-19-9-21-13/h1-9H,(H2,19,20,21,22,23,24)
PDB

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Article
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20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Eur J Med Chem 67: 175-87 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.070
BindingDB Entry DOI: 10.7270/Q2416ZGB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4062758
PNG
PDB

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21n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4076947
PNG
PDB

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22n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4092116
PNG
PDB

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23n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

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


(Homo sapiens (Human))
CHEMBL4076947
PNG
PDB

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24n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM120128
PNG
(US8697708, 2)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1
Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)
PDB

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26n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
CHEMBL4071399
PNG
PDB

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26n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL




Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
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