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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 2' and Ligand = 'BDBM50444922'   
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


(Homo sapiens (Human))
BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
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300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/a25



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins b...


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
PDB
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NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 400n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair