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).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
AC1O5VPR | ASN 11124542
Database Links Click here for help
CAS Registry No. 608512-97-6
ChEMBL Ligand CHEMBL235641
GtoPdb PubChem SID 178102648
PubChem CID 6490494
RCSB PDB Ligand 34L
Search Google for chemical match using the InChIKey VFBGXTUGODTSPK-BAQGIRSFSA-N
Search Google for chemicals with the same backbone VFBGXTUGODTSPK
UniChem Compound Search for chemical match using the InChIKey VFBGXTUGODTSPK-BAQGIRSFSA-N
UniChem Connectivity Search for chemical match using the InChIKey VFBGXTUGODTSPK-BAQGIRSFSA-N

Product suppliers

View disclaimer

C16 (links to external site)
Cat. No. 5382