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BDBM50042397 3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-4-phenyl-butyric acid::CHEMBL117023

SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O

InChI Key: InChIKey=UNCOFUQMWOIDMS-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 = 50042397   
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))
BDBM50042397
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
5.70n/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)

More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042397
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
PDB

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
8.5n/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)

More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042397
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
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4.50E+3n/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)

More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042397
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
PDB
MMDB

UniProtKB/SwissProt

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DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
7.00E+3n/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)

More data for this
Ligand-Target Pair