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Compile Data Set for Download or QSAR

Found 25 hits of ic50 for monomerid = 50109821   
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))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127849
BindingDB Entry DOI: 10.7270/Q2F47T69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127849
BindingDB Entry DOI: 10.7270/Q2F47T69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 4n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 5n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127849
BindingDB Entry DOI: 10.7270/Q2F47T69
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127849
BindingDB Entry DOI: 10.7270/Q2F47T69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 15n/an/an/an/an/an/a


TBA



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


(Mus musculus)
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
PDB
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 300n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127849
BindingDB Entry DOI: 10.7270/Q2F47T69
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 330n/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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US Patent
n/an/a 330n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
MELK and its substrate, Bcl-G were both recombinantly expressed and purified for use in screening assays (See Methods). 752 compounds from an in-hous...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127849
BindingDB Entry DOI: 10.7270/Q2F47T69
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 600n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using 1 mM of ATP and Tyr6 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 900n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using 1 mM of ATP and Tyr6 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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Article
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n/an/a 1.40E+3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using 1 mM of ATP and Tyr6 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin) using 1 mM of ATP and Tyr3 peptide by Z'-LYTE kinase assay


J Med Chem 58: 7596-602 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01263
BindingDB Entry DOI: 10.7270/Q2H70HND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156 | US10981896, Compound 4...)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


Article DOI: 10.1016/j.bmc.2015.05.045
BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair