seliciclib   Click here for help

GtoPdb Ligand ID: 6035

Synonyms: (R)-roscovitine | CYC-202 | CYC202 | R-roscovitine | roscovitine
PDB Ligand
Compound class: Synthetic organic
Comment: Seliciclib inhibits cyclin-dependent kinases (CDKs) 2, 7 and 9.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 87.89
Molecular weight 354.22
XLogP 3.51
No. Lipinski's rules broken 0
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Canonical SMILES CCC(Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
Isomeric SMILES CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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 6.6 pKi - 3
pKi 6.6 (Ki 2.5x10-7 M) [3]
Description: CDK2/cyclin A complex used in assay
cyclin dependent kinase 9 Primary target of this compound Hs Inhibitor Inhibition 6.1 pKi - 3
pKi 6.1 (Ki 7.9x10-7 M) [3]
Description: CDK9/cyclin T complex used in assay