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BDBM50044784 CHEBI:79090::SB-202190

SMILES: Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1

InChI Key: InChIKey=QHKYPYXTTXKZST-UHFFFAOYSA-N

Data: 11 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50044784   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 188n/an/an/an/an/an/a



Syncom B.V.

Curated by ChEMBL


Assay Description
Inhibition of CK1-delta (unknown origin) by radiometric assay


Bioorg Med Chem Lett 24: 3412-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.080
BindingDB Entry DOI: 10.7270/Q2D50PKZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Syncom B.V.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) by radiometric assay


Bioorg Med Chem Lett 24: 3412-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.080
BindingDB Entry DOI: 10.7270/Q2D50PKZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Syncom B.V.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) by radiometric assay


Bioorg Med Chem Lett 24: 3412-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.080
BindingDB Entry DOI: 10.7270/Q2D50PKZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Syncom B.V.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) by radiometric assay


Bioorg Med Chem Lett 24: 3412-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.080
BindingDB Entry DOI: 10.7270/Q2D50PKZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 9n/an/an/an/an/an/a



Syncom B.V.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK (unknown origin) by radiometric assay


Bioorg Med Chem Lett 24: 3412-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.080
BindingDB Entry DOI: 10.7270/Q2D50PKZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/an/a 3.40E+3n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His6-TEV protease-tagged BRD4 bromodomain 1 expressed in bacteria by isothermal titration calorimetric method


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Mitogen-activated protein kinase p38 expressed as IC50


Bioorg Med Chem Lett 11: 2549-53 (2001)


Article DOI: 10.1016/s0960-894x(01)00498-x
BindingDB Entry DOI: 10.7270/Q2FB527Z
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 28n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-TEV protease-tagged BRDT bromodomain 1 expressed in bacteria using H-YSGRGKacGGKacGLGKacGGAKacRHRK-(Biotin)-OH a...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 9.80n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of p38beta (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 2.50E+3n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-TEV protease-tagged BRD4 bromodomain 1 expressed in bacteria using H-YSGRGKacGGKacGLGKacGGAKacRHRK-(Biotin)-OH a...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50044784
PNG
(CHEBI:79090 | SB-202190)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 8.70n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of P38a/MAPK14 (unknown origin)


Bioorg Med Chem Lett 24: 3600-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.030
BindingDB Entry DOI: 10.7270/Q2RN39HK
More data for this
Ligand-Target Pair