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PDB code 1PXO

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
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
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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<1n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.016
BindingDB Entry DOI: 10.7270/Q2BV7F3Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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2n/an/an/an/an/an/an/an/a



Cyclacel Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 53: 4367-78 (2010)


Article DOI: 10.1021/jm901913s
BindingDB Entry DOI: 10.7270/Q2930T9D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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2 -50.5n/an/an/an/an/an/a30



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)


Article DOI: 10.1021/jm0309957
BindingDB Entry DOI: 10.7270/Q2H993DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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2n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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n/an/a 10n/an/an/an/an/an/a



Cyclacel Ltd



Assay Description
In vitro inhibition assay using human recombinant CDK2 and human recombinant cyclin A2.


Chem Biol 13: 201-11 (2006)


Article DOI: 10.1016/j.chembiol.2005.11.011
BindingDB Entry DOI: 10.7270/Q2542M16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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n/an/a 10n/an/an/an/an/an/a



Cyclacel Ltd



Assay Description
In vitro inhibition assay using human recombinant CDK2 and human recombinant cyclin A2.


Chem Biol 13: 201-11 (2006)


Article DOI: 10.1016/j.chembiol.2005.11.011
BindingDB Entry DOI: 10.7270/Q2542M16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output