BDBM50326056 (1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide::(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-3-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide::(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-6-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide::CHEMBL231813::TELAPREVIR::Telaprevi::VX-950

SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1

InChI Key InChIKey=BBAWEDCPNXPBQM-UHFFFAOYSA-N

Data  3 KI  26 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50326056   

TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 130nMAssay Description:Inhibition of HCV genotype 1a NS3 protease V36L mutant expressed in Escherichia coli BL21 (DE3)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2020
Entry Details Article
PubMed
TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 270nMAssay Description:Inhibition of HCV genotype 1a NS3 protease V36M mutant expressed in Escherichia coli BL21 (DE3)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2020
Entry Details Article
PubMed
TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 490nMAssay Description:Inhibition of HCV 1a NS3-4A R155T mutant protease after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/26/2020
Entry Details Article
PubMed
TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 510nMAssay Description:Inhibition of HCV 1a NS3-4A R155K mutant protease after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/26/2020
Entry Details Article
PubMed
TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 880nMAssay Description:Inhibition of HCV 1a NS3-4A R155I mutant protease after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/26/2020
Entry Details Article
PubMed
TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 1.15E+3nMAssay Description:Inhibition of HCV 1a NS3-4A protease R155S mutant after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/26/2020
Entry Details Article
PubMed
TargetGenome polyprotein(Hepacivirus C)
Vertex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50326056((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Affinity DataIC50: 3.40E+3nMAssay Description:Inhibition of HCV genotype 1a NS3 protease V36M/R155K double mutant expressed in Escherichia coli BL21 (DE3)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2020
Entry Details Article
PubMed