ERK inhibitor III   Click here for help

GtoPdb Ligand ID: 5968

Compound class: Synthetic organic
Comment: This is compound 89 in [2] where it is described as an ATP-independent inhibitor of ERK1/2, which blocks substrate binding.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 162.19
Molecular weight 318.07
XLogP 3.54
No. Lipinski's rules broken 0
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Canonical SMILES [O-][N+](=O)NC(=NN=Cc1ccc(o1)c1cccc(c1)[N+](=O)[O-])N
Isomeric SMILES [O-][N+](=O)N/C(=N/N=C\c1ccc(o1)c1cccc(c1)[N+](=O)[O-])/N
InChI InChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-4-5-11(23-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H3,13,15,16)/b14-7-

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.

Reference: 1,3

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
mitogen-activated protein kinase kinase kinase 14 nd/NIK(MAP3K14) Hs Inhibitor Inhibition 77.9
mitogen-activated protein kinase kinase 2 nd/MEK2 Hs Inhibitor Inhibition 78.2
death associated protein kinase 2 DAPK2/DAPK2 Hs Inhibitor Inhibition 80.1 93.0 109.0
homeodomain interacting protein kinase 1 HIPK1/HIPK1 Hs Inhibitor Inhibition 81.1 99.0 100.0
calcium/calmodulin-dependent protein kinase II gamma subunit CaMKIIγ/CAMK2g Hs Inhibitor Inhibition 82.1 91.0 53.0
neurotrophic receptor tyrosine kinase 2 TrkB/TRKB Hs Inhibitor Inhibition 82.4 112.0 102.0
misshapen like kinase 1 MINK/MINK(MINK1) Hs Inhibitor Inhibition 84.1 99.0 78.0
EPH receptor B2 EphB2/EPHB2 Hs Inhibitor Inhibition 84.6 120.0 112.0
cyclin dependent kinase 3 CDK3-cyclin E/CDK3-cyclin E Hs Inhibitor Inhibition 85.0 95.0 81.0
inhibitor of nuclear factor kappa B kinase subunit beta IKKβ/IKKb(IKBKB) Hs Inhibitor Inhibition 86.0 115.0 99.0
Displaying the top 10 targets  View all targets in screen »