About: Root mean square deviations difference between the Main protease (3CLPro) and bound ligand VIII in purple showing ligand fit on protein

PDB ID – not available

Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach 3

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Details.

Scientist
Andrew S. Herbert,c Ravi Durvasula,a Bryan C. Dickinson,e John M. Dye,c,d,⁎ Brijesh Rathi,f,⁎ and Prakasha Kempaiaha,⁎
Protein
SARS-CoV-2 main protease (3CLpro)
Ligand
hydroxyethylamine analogs
Simulation Duration
not available
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Formula
C13H16N2O2
Protein Details
Mpro, a cysteine protease plays a critical role in viral protein maturation by cleaning proproteins after their translation into the host cell cytosol. The inhibition of viral protease can reduce the assembly of mature viral particles.
Ligand Details
not available
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