BDBM513874 bioRxiv20220126.477782, S-217622::bioRxiv20220126.477782, Screening Hit 2

SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1

InChI Key InChIKey=QMPBBNUOBOFBFS-UHFFFAOYSA-N

Data  12 IC50  6 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 513874   

TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50:  13nMAssay 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 DepthDetails
TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50:  10nMAssay Description:Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assayMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50:  0.0130nMAssay Description:Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate ad...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50:  13nMAssay 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 DepthDetails PubMed
TargetCaspase-2(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human recombinant caspase 2 expressed in Escherichia coli using Z-VDVAD-AFC as substrate preincubated for 15 mins followed by substrate...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetChymotrypsinogen B2(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human pancreas chymotrypsin using Suc-Ala-Ala-Pro-Phe-AMC as substrate preincubated for 15 mins incubated followed by addition of subst...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCathepsin B(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human liver cathepsin B using Boc-Leu-Arg-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 3...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCathepsin D(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human liver cathepsin D using MOCAc-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys(Dnp)-D-Arg-NH2 as substrate preincubated for 15 mins follow...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCathepsin G(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human neutrophil cathepsin G using Suc-Ala-Ala-Pro-Phe-AMC as substrate preincubated for 15 mins followed by addition of substrate meas...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetProcathepsin L(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human liver cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetProthrombin(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human plasma thrombin using Z-Gly-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mi...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
In DepthDetails PubMed