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BDBM50275935 (S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-N-(1-hydroxypropan-2-yl)-4-methylthiazole-5-carboxamide::2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide::CHEMBL512172

SMILES: C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1

InChI Key: InChIKey=PEGXADGTBNRSGV-ZDUSSCGKSA-N

Data: 4 KI  2 IC50

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 6 hits for monomerid = 50275935   
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
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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240n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ZAP70 (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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>3.33E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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>3.33E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1776-1779 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.060
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1 |r|
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)-mediated FCepsilonRI signaling activity by mast cell degranulation assay


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)