BDBM50273337 (S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)methyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)isatin::CHEMBL456798
SMILES: FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1
InChI Key: InChIKey=HYYDYCCTMBTVAC-SFHVURJKSA-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)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 16.7 | n/a | n/a | n/a | n/a |
Imperial College London Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate | J Med Chem 51: 8057-67 (2008) Article DOI: 10.1021/jm801107u BindingDB Entry DOI: 10.7270/Q2ZK5GHK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-7 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 28.2 | n/a | n/a | n/a | n/a |
Imperial College London Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate | J Med Chem 51: 8057-67 (2008) Article DOI: 10.1021/jm801107u BindingDB Entry DOI: 10.7270/Q2ZK5GHK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a |
Imperial College London Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate | J Med Chem 51: 8057-67 (2008) Article DOI: 10.1021/jm801107u BindingDB Entry DOI: 10.7270/Q2ZK5GHK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-8 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a |
Imperial College London Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate | J Med Chem 51: 8057-67 (2008) Article DOI: 10.1021/jm801107u BindingDB Entry DOI: 10.7270/Q2ZK5GHK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a |
Imperial College London Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase 6 assessed as accumulation of 7-amino-4-methylcoumarin substrate | J Med Chem 51: 8057-67 (2008) Article DOI: 10.1021/jm801107u BindingDB Entry DOI: 10.7270/Q2ZK5GHK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 16.7 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo Curated by ChEMBL | Assay Description Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate | Bioorg Med Chem Lett 21: 1626-9 (2011) Article DOI: 10.1016/j.bmcl.2011.01.110 BindingDB Entry DOI: 10.7270/Q2SJ1MM5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 12.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine Curated by ChEMBL | Assay Description Inhibition of human caspase 3 by fluorometric assay | Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 9.97E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine Curated by ChEMBL | Assay Description Inhibition of caspase 6 by fluorometric assay | Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-7 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 12.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine Curated by ChEMBL | Assay Description Inhibition of caspase 7 by fluorometric assay | Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-8 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine Curated by ChEMBL | Assay Description Inhibition of caspase 8 by fluorometric assay | Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 930 | n/a | n/a | n/a | n/a |
Washington University School of Medicine Curated by ChEMBL | Assay Description Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl... | Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM50273337 ((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine Curated by ChEMBL | Assay Description Inhibition of caspase 1 by fluorometric assay | Bioorg Med Chem Lett 21: 2192-7 (2011) Article DOI: 10.1016/j.bmcl.2011.03.015 BindingDB Entry DOI: 10.7270/Q2TB176G | |||||||||||
More data for this Ligand-Target Pair |