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-
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase 1 Primary target of this compound Hs Inhibitor Binding 4.9 pKd - 2
pKd 4.9 (Kd 1.3x10-5 M) [2]
Description: Measuring binding of the compound to human ERK2 in a fluorescence spectroscopy experiment, where fluorescence quenching is indicative of a binding interaction