BDBM513872 bioRxiv20220126.477782, Screening Hit 1

SMILES CNC(=O)Cn1c(=O)[nH]\c(=N/c2ccc(OC(F)F)cc2C)n(Cc2cc(F)c(F)c(F)c2)c1=O

InChI Key InChIKey=JHDIUUFGPILEJO-UHFFFAOYSA-N

Data  3 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 513872   

TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513872(bioRxiv20220126.477782, Screening Hit 1)
Affinity DataIC50: 8.60E+3nMAssay Description:The 3CL protease inhibition assay was conducted in 384-well plates (Corning 3702). The substance solution (10 mM dimethyl sulfoxide [DMSO] solution) ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details

TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513872(bioRxiv20220126.477782, Screening Hit 1)
Affinity DataIC50: 8.60E+3nMAssay Description:Inhibition of N-terminal 10-His-tagged SARS-CoV-2 3CL protease (1 to 306 residues) expressed in Escherichia coli BL21(DE3) using Dabcyl-KTSAVLQSGFRKM...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513872(bioRxiv20220126.477782, Screening Hit 1)
Affinity DataIC50: 8.60E+3nMAssay Description:Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3)More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2024
Entry Details
PubMed