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  13 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 19 hits for monomerid = 513874   

TargetCaspase-2(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataIC50: 13nMAssay Description:Inhibition of SARS-COV2 Main protease using Mca-AVLQ-SGFR-K as substrate by Fluorescence microplate reader assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2024
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of HIV-1 proteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetProthrombin(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetProcathepsin L(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetCathepsin G(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetCathepsin D(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetCathepsin B(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetChymotrypsinogen B2(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
2/2/2022
Entry Details

TargetReplicase polyprotein 1ab(2019-nCoV)
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/25/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
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 Depth
Date in BDB:
6/18/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(HCoV-OC43)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataEC50:  74nMAssay Description:Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details

TargetReplicase polyprotein 1ab(HCoV-229E)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataEC50:  5.50E+3nMAssay Description:Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details

TargetReplicase polyprotein 1ab(MERS-CoV)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataEC50:  1.40E+3nMAssay Description:Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details

TargetReplicase polyprotein 1ab(SARS-CoV)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataEC50:  210nMAssay Description:Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details

TargetReplicase polyprotein 1ab(2019-nCoV)
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataEC50:  370nMAssay Description:Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details

TargetTransmembrane protease serine 2(Human)
Shionogi

LigandPNGBDBM513874(bioRxiv20220126.477782, Screening Hit 2 | bioRxiv2...)
Affinity DataEC50:  370nMAssay Description:Antiviral activity against SARS-CoV-2, SARS-CoV, MERS-CoV and HCoV-229E was assessed by monitoring cell viability; that against HCoV-OC43 was assesse...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/2/2022
Entry Details