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
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Caspase-3 (Homo sapiens (Human)) | BDBM10653 ((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 7.95 | n/a | n/a | n/a | n/a | 7.0 | 37 |
Merck Research Laboratories | Assay 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... | J Med Chem 47: 2466-74 (2004) Article DOI: 10.1021/jm0305523 BindingDB Entry DOI: 10.7270/Q24F1NZ4 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM10653 ((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 8 | n/a | n/a | n/a | n/a | 7.0 | 37 |
Merck Frosst Canada & Co. | Assay 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... | Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Caspase-8 (Homo sapiens (Human)) | BDBM10653 ((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.85E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Canada & Co. | Assay 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... | Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-7 (Homo sapiens (Human)) | BDBM10653 ((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Canada & Co. | Assay 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... | Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM10653 ((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Canada & Co. | Assay 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... | Bioorg Med Chem Lett 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88 | |||||||||||
More data for this Ligand-Target Pair |