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BDBM50042437 3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-4-(4-chloro-phenyl)-2-oxo-butyric acid ethyl ester::CHEMBL117232

SMILES: CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=NRIVSUPNDJUWHY-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 = 50042437   
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))
BDBM50042437
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H31ClN2O6/c1-4-34-25(32)23(30)21(15-18-10-12-20(27)13-11-18)28-24(31)22(14-17(2)3)29-26(33)35-16-19-8-6-5-7-9-19/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,28,31)(H,29,33)
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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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))
BDBM50042437
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H31ClN2O6/c1-4-34-25(32)23(30)21(15-18-10-12-20(27)13-11-18)28-24(31)22(14-17(2)3)29-26(33)35-16-19-8-6-5-7-9-19/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,28,31)(H,29,33)
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<4.00E+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))
BDBM50042437
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H31ClN2O6/c1-4-34-25(32)23(30)21(15-18-10-12-20(27)13-11-18)28-24(31)22(14-17(2)3)29-26(33)35-16-19-8-6-5-7-9-19/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,28,31)(H,29,33)
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5.00E+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)
BDBM50042437
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H31ClN2O6/c1-4-34-25(32)23(30)21(15-18-10-12-20(27)13-11-18)28-24(31)22(14-17(2)3)29-26(33)35-16-19-8-6-5-7-9-19/h5-13,17,21-22H,4,14-16H2,1-3H3,(H,28,31)(H,29,33)
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1.50E+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