BDBM16509 (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylic acid::CA074::CHEMBL490920::N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline::PrNH-tES-Ile-Pro-OH::epoxysuccinyl derivative CA074
SMILES: [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O)C(=O)NCCC
InChI Key: InChIKey=ZEZGJKSEBRELAS-PEDHHIEDSA-N
Data: 10 IC50
PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cathepsin B (Bos taurus (bovine)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 38 | n/a | n/a | n/a | n/a | 6.0 | 40 |
Osaka University of Pharmaceutical Sciences | Assay Description Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor... | J Mol Biol 362: 979-93 (2006) Article DOI: 10.1016/j.jmb.2006.07.070 BindingDB Entry DOI: 10.7270/Q2DF6PGN | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Calpain1 (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Ewha Womans University, Seoul 120-750, Republic of Korea. | Assay Description Inhibition of µ-calpain was assayed in the reaction buffer (50 mM Tris-HCl, 50 mM NaCl, 1 mM EDTA, 1 mM EGTA and 5 mM β-mercaptoethanol, pH... | Bioorg Chem 51: 24-30 (2013) Article DOI: 10.1016/j.bioorg.2013.09.002 BindingDB Entry DOI: 10.7270/Q2NP233R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calpain-2 (m-Calpain) (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Ewha Womans University, Seoul 120-750, Republic of Korea. | Assay Description Inhibition of m-calpain was assayed in the reaction buffer (50 mM Tris-HCl, 100 mM NaCl, 5 mM β-mercaptoethanol, and 1 mM EDTA, pH 7.5) with 50 ... | Bioorg Chem 51: 24-30 (2013) Article DOI: 10.1016/j.bioorg.2013.09.002 BindingDB Entry DOI: 10.7270/Q2NP233R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | 5.5 | 37 |
Ewha Womans University, Seoul 120-750, Republic of Korea. | Assay Description Inhibition of cathepsin B was assayed in reaction buffer (50 mM NaOAc-HCl, 2 mM dithiothreitol, 2 mM EDTA, pH 5.5) containing 20 µM substrate an... | Bioorg Chem 51: 24-30 (2013) Article DOI: 10.1016/j.bioorg.2013.09.002 BindingDB Entry DOI: 10.7270/Q2NP233R | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn Curated by ChEMBL | Assay Description Inhibition of cathepsin B (unknown origin) assessed as reduction in 7-amino-4-methylcoumarin formation using Z-Arg-Arg-MCA as substrate preincubated ... | Bioorg Med Chem 27: 1-15 (2019) Article DOI: 10.1016/j.bmc.2018.10.017 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 7.56E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay | J Med Chem 52: 3093-7 (2009) Article DOI: 10.1021/jm8014734 BindingDB Entry DOI: 10.7270/Q2KK9CQ4 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Procathepsin L (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 3.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point assay | J Med Chem 52: 3093-7 (2009) Article DOI: 10.1021/jm8014734 BindingDB Entry DOI: 10.7270/Q2KK9CQ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Pro-cathepsin H (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay | J Med Chem 52: 3093-7 (2009) Article DOI: 10.1021/jm8014734 BindingDB Entry DOI: 10.7270/Q2KK9CQ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay | J Med Chem 52: 3093-7 (2009) Article DOI: 10.1021/jm8014734 BindingDB Entry DOI: 10.7270/Q2KK9CQ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Procathepsin L (Homo sapiens (Human)) | BDBM16509 ((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 5.5 | 37 |
Ewha Womans University, Seoul 120-750, Republic of Korea. | Assay Description Inhibition of cathepsin L was assayed in reaction buffer (0.1M NaOAc-HCl, 1 mM EDTA, 0.1% β-mercaptoethanol, pH 5.5) containing 20 µM subst... | Bioorg Chem 51: 24-30 (2013) Article DOI: 10.1016/j.bioorg.2013.09.002 BindingDB Entry DOI: 10.7270/Q2NP233R | |||||||||||
More data for this Ligand-Target Pair |