purvalanol A   Click here for help

GtoPdb Ligand ID: 6030

Synonyms: AC1L1JD0 | IN1131 | L-745,870
Compound class: Synthetic organic
Comment: Purvalanol A is a cyclin-dependent kinase (CDK) inhibitor [3].
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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 7
Topological polar surface area 87.89
Molecular weight 388.18
XLogP 4.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCC(C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
InChI Key PMXCMJLOPOFPBT-UHFFFAOYSA-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 5 CDK5-p35/CDK5-p35 Hs Inhibitor Inhibition 2.6 1.0 0.0
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 3.9 0.0 0.0
cyclin dependent kinase 2 CDK2-cyclin A/CDK2-cyclin A Hs Inhibitor Inhibition 6.9 3.0 0.0
cyclin dependent kinase 2 CDK2/cyclin E Hs Inhibitor Inhibition 9.9
neurotrophic receptor tyrosine kinase 3 nd/TRKC Hs Inhibitor Inhibition 15.0
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 16.4 17.0 2.0
casein kinase 1 gamma 3 CK1γ3/CK1g3 Hs Inhibitor Inhibition 17.3 72.0 13.0
YES proto-oncogene 1, Src family tyrosine kinase Tes/YES(YES1) Hs Inhibitor Inhibition 21.2 4.0 0.0
CDC like kinase 2 CLK2/CLK2 Hs Inhibitor Inhibition 21.9 8.0 1.0
SRC proto-oncogene, non-receptor tyrosine kinase cSrc/c-SRC Hs Inhibitor Inhibition 24.6 23.0 -2.0
Displaying the top 10 targets  View all targets in screen »