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BDBM50042429 3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-pentanoic acid ethyl ester::CHEMBL117905

SMILES: CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=ODIICCQEAZXXEI-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50042429   
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
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
400n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
PDB

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antibodypedia
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PC cid
PC sid
UniChem
PubMed
4.50E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
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3.00E+4n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem
PubMed
2.20E+5n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair