BDBM50091585 3-((S)-2-{(S)-2-[2-((S)-Acetylamino)-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-4-oxo-9-phenyl-nonanoic acid::3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-4-oxo-9-phenyl-nonanoic acid::CHEMBL111938
SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CCCCCc1ccccc1
InChI Key: InChIKey=BAHXAEZPSDVZAI-SWWGMKGKSA-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 (Homo sapiens (Human)) | BDBM50091585 (3-((S)-2-{(S)-2-[2-((S)-Acetylamino)-3-(4-hydroxy-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development Curated by ChEMBL | Assay Description Inhibitory activity against caspase-1 | Bioorg Med Chem Lett 14: 809-12 (2004) BindingDB Entry DOI: 10.7270/Q2FB52CR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM50091585 (3-((S)-2-{(S)-2-[2-((S)-Acetylamino)-3-(4-hydroxy-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 18.5 | n/a | n/a | n/a | n/a | n/a | n/a |
BASF Bioresearch Corporation Curated by ChEMBL | Assay Description Compound was evaluated for the inhibitory activity against caspase-1 | J Med Chem 43: 3351-71 (2000) BindingDB Entry DOI: 10.7270/Q2416W98 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM50091585 (3-((S)-2-{(S)-2-[2-((S)-Acetylamino)-3-(4-hydroxy-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 71 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Global Research and Development Curated by ChEMBL | Assay Description Inhibitory activity against caspase-1 | Bioorg Med Chem Lett 14: 809-12 (2004) BindingDB Entry DOI: 10.7270/Q2FB52CR | |||||||||||
More data for this Ligand-Target Pair |