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
SMILES / InChI / InChIKey
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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
InChI Key BTIHMVBBUGXLCJ-OAHLLOKOSA-N

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen Click here for help
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx


Reference: 1-2

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
cyclin dependent kinase 2 CDK2/cyclin E Hs Inhibitor Inhibition 20.1
cyclin dependent kinase 2 CDK2-cyclin A/CDK2-cyclin A Hs Inhibitor Inhibition 23.9
cyclin dependent kinase 5 CDK5-p35/CDK5-p35 Hs Inhibitor Inhibition 30.9
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 31.2
CDC like kinase 2 CLK2/CLK2 Hs Inhibitor Inhibition 55.4
cyclin dependent kinase 3 CDK3-cyclin E/CDK3-cyclin E Hs Inhibitor Inhibition 58.3
dual specificity tyrosine phosphorylation regulated kinase 1B nd/DYRK1B Hs Inhibitor Inhibition 64.9
cyclin dependent kinase 9 nd/CDK9 cyclin K Hs Inhibitor Inhibition 70.5
EPH receptor B3 EphB3/EPHB3 Hs Inhibitor Inhibition 71.6
casein kinase 1 delta CK1δ/CK1d Hs Inhibitor Inhibition 75.6
Displaying the top 10 targets  View all targets in screen »