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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: 9 IC50

PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 16509   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin B


(Bos taurus (bovine))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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Article
PubMed
n/an/a 38n/an/an/an/a6.040



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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Calpain1/2


(Homo sapiens (Human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 7.56E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 3.09E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens)
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair