BDBM10653 (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID::(3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(2S)-2-(1-{2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetamido)-3-methylbutanamido]-4-oxopentanoic acid::CINNAMIC ACID METHYL ESTER INHIBITOR::Compound 3::valine aspartyl ketone analog 14

SMILES CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl

InChI Key InChIKey=BBHZJDWNUYJWFP-FSJABKHUSA-N

Data  5 IC50

PDB links: 1 PDB ID matches this monomer.

  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 5 hits for monomerid = 10653   

TargetCaspase-3(Homo sapiens (Human))
Merck Research Laboratories

LigandPNGBDBM10653((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Affinity DataIC50:  7.95nMpH: 7.0 T: 2°CAssay Description:The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...More data for this Ligand-Target Pair
TargetCaspase-3(Homo sapiens (Human))
Merck Research Laboratories

LigandPNGBDBM10653((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Affinity DataIC50:  8nMpH: 7.0 T: 2°CAssay Description:The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...More data for this Ligand-Target Pair
TargetCaspase-8(Homo sapiens (Human))
Merck Frosst Canada

LigandPNGBDBM10653((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Affinity DataIC50:  3.85E+3nMAssay Description:The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-7(Homo sapiens (Human))
Merck Frosst Canada

LigandPNGBDBM10653((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Affinity DataIC50:  24nMAssay Description:The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-1(Homo sapiens (Human))
Merck Frosst Canada

LigandPNGBDBM10653((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Affinity DataIC50:  1.80E+3nMAssay Description:The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed