BDBM10323 (S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]sulfonyl}isatin::1-benzyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidine-1-]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione::CHEMBL439753::IST-3::Isatin Sulfonamide 34::JMC522188 Compound 2::Pyrrolidine Isatin Analogue 2
SMILES: O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
InChI Key: InChIKey=PKOUAUWPBMZQCH-FQEVSTJZSA-N
PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
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)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 1.20 | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research | Assay Description Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90... | Biochemistry 46: 9462-71 (2007) Article DOI: 10.1021/bi7000505 BindingDB Entry DOI: 10.7270/Q2610XM2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-7 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-9 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-2 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-4 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-8 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline | Assay Description The substrate peptides terminating in AMC/AFC are processed by caspases with or without inhibitors, and the accumulation of AMC/AFC was assessed with... | J Med Chem 44: 2015-26 (2001) Article DOI: 10.1021/jm0100537 BindingDB Entry DOI: 10.7270/Q2ZW1J42 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents 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-8 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents 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-3 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | 41.8 | 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-3 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | 3.67E+3 | 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)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents 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-7 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | 29.4 | 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-3 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 14.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University | Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec... | J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University | Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec... | J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-8 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents 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 | Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ... | J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 12.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Company Curated by ChEMBL | Assay Description Inhibition of caspase3 | Bioorg Med Chem 20: 5410-5 (2012) Article DOI: 10.1016/j.bmc.2012.03.041 BindingDB Entry DOI: 10.7270/Q2GF0VTJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine | Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ... | J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-7 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine | Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ... | J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-3 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 12.2 | n/a | n/a | n/a | n/a | 7.4 | 37 |
Washington University School of Medicine | Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ... | J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM10323 ((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Washington University School of Medicine | Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ... | J Med Chem 48: 7637-47 (2005) Article DOI: 10.1021/jm0506625 BindingDB Entry DOI: 10.7270/Q2V40SDN | |||||||||||
More data for this Ligand-Target Pair |