PKR inhibitor   Click here for help

GtoPdb Ligand ID: 6026

Synonyms: AC1O5VPR | ASN 11124542
PDB Ligand
Compound class: Synthetic organic
Comment: This is compound 16 in [3] which has been shown to be an ATP competitive inhibitor blocking autophosphorylation of PKR.
Double-stranded RNA-activated protein kinase (PKR) is also known as eukaryotic initiation factor 2 subunit α (eIF2α).
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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 1
Topological polar surface area 98.91
Molecular weight 268.04
XLogP 0.97
No. Lipinski's rules broken 0
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Canonical SMILES O=C1Nc2c(C1=Cc1cnc[nH]1)c1scnc1cc2
Isomeric SMILES O=C1Nc2c(/C/1=C/c1cnc[nH]1)c1scnc1cc2
InChI InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3-
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
eukaryotic translation initiation factor 2 alpha kinase 2 Primary target of this compound Hs Inhibitor Inhibition 6.7 pIC50 - 3
pIC50 6.7 (IC50 2.1x10-7 M) [3]