alsterpaullone   Click here for help

GtoPdb Ligand ID: 5925

Synonyms: 9-nitropaullone | NSC-705701
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 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 88.03
Molecular weight 293.08
XLogP 2.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N+](=O)[O-]
Isomeric SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N+](=O)[O-]
InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChI Key OLUKILHGKRVDCT-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
glycogen synthase kinase 3 alpha GSK3α/GSK3a Hs Inhibitor Inhibition 1.0 1.0 2.0
glycogen synthase kinase 3 beta GSK3β/GSK3b Hs Inhibitor Inhibition 2.7 -1.0 3.0
mitogen-activated protein kinase kinase kinase kinase 4 nd/HGK(MAP4K4) Hs Inhibitor Inhibition 4.5
checkpoint kinase 2 CHK2/CHK2 Hs Inhibitor Inhibition 7.9 3.0 1.0
cyclin dependent kinase 5 CDK5-p35/CDK5-p35 Hs Inhibitor Inhibition 8.0 6.0 6.0
cyclin dependent kinase 2 CDK2-cyclin A/CDK2-cyclin A Hs Inhibitor Inhibition 8.4 14.0 10.0
mitogen-activated protein kinase kinase kinase kinase 2 GCK/GCK(MAP4K2) Hs Inhibitor Inhibition 8.8 2.0 5.0
phosphorylase kinase catalytic subunit gamma 1 nd/PHKg1 Hs Inhibitor Inhibition 9.2
mitogen-activated protein kinase kinase kinase 9 MLK1/MLK19MAP3K90 Hs Inhibitor Inhibition 10.5 7.0 5.0
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 10.5 9.0 6.0
Displaying the top 10 targets  View all targets in screen »