Cdk2 inhibitor III   Click here for help

GtoPdb Ligand ID: 5948

Synonyms: AC1OCFD4 | CVT-313 | NG 26
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 108.56
Molecular weight 400.22
XLogP 2.46
No. Lipinski's rules broken 0
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Canonical SMILES OCCN(c1nc(NCc2ccc(cc2)OC)c2c(n1)n(cn2)C(C)C)CCO
Isomeric SMILES OCCN(c1nc(NCc2ccc(cc2)OC)c2c(n1)n(cn2)C(C)C)CCO
InChI InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 2 Primary target of this compound Hs Inhibitor Inhibition 6.3 pIC50 - 4
pIC50 6.3 (IC50 5x10-7 M) [4]
Description: CDK2/cyclin E complex
cyclin dependent kinase 1 Hs Inhibitor Inhibition 5.4 pIC50 - 2
pIC50 5.4 (IC50 4.2x10-6 M) [2]
Description: CDK1/cyclin B complex