BDBM50069985 (S)-4-methyl-2-(3-phenyl-propionylamino)-pentanoic acid [(S)-1-((S)-1-formyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-amide::CHEMBL64925::Cbz-L-leu-L-leu-L-leu-CHO::MG-13::MG-132::Z-L-leu-L-leu-L-leu-H::Z-Leu-Leu-Leu-H::Z-Leu-Leu-Leu-al::benzyl (S)-4-methyl-1-((S)-4-methyl-1-((S)-4-methyl-1-oxopentan-2-ylamino)-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamate::benzyl(S)-4-methyl-1-((S)-4-methyl-1-((S)-4-methyl-1-oxopentan-2-ylamino)-1-oxopentan-2-ylamino)-1-oxopentan-2-ylcarbamate::benzyloxycarbonyl-Leu-Leu-leucinal::{(S)-1-[(S)-1-((S)-1-Formyl-3-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester::{1-[(S)-(S)-1-((S)-1-Formyl-3-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester::{1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester

SMILES CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

InChI Key InChIKey=TZYWCYJVHRLUCT-UHFFFAOYSA-N

Data  19 KI  37 IC50  3 EC50

PDB links: 4 PDB IDs match this monomer.

  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 = 50069985   

TargetReplicase polyprotein 1ab(2019-nCoV)
Fraunhofer Institute For Translational Medicine and Pharmacology (Itmp) and Fraunhofer Cluster of Excellence For Immune Mediated Diseases (Cimd

LigandPNGBDBM50069985({1-[(S)-(S)-1-((S)-1-Formyl-3-methyl-butylcarbamoy...)
Affinity DataIC50: 7.35E+3nMAssay Description:Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/31/2021
Entry Details Article

TargetReplicase polyprotein 1ab(2019-nCoV)
Fraunhofer Institute For Translational Medicine and Pharmacology (Itmp) and Fraunhofer Cluster of Excellence For Immune Mediated Diseases (Cimd

LigandPNGBDBM50069985({1-[(S)-(S)-1-((S)-1-Formyl-3-methyl-butylcarbamoy...)
Affinity DataIC50: 4.74E+3nMAssay Description:Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/31/2021
Entry Details Article

TargetReplicase polyprotein 1ab(2019-nCoV)
Fraunhofer Institute For Translational Medicine and Pharmacology (Itmp) and Fraunhofer Cluster of Excellence For Immune Mediated Diseases (Cimd

LigandPNGBDBM50069985({1-[(S)-(S)-1-((S)-1-Formyl-3-methyl-butylcarbamoy...)
Affinity DataEC50:  120nMAssay Description:anti-cytopathic effect in a Vero-E6 cell line.More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/31/2021
Entry Details Article