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BDBM50053831 3-[4-Methyl-2-(3-phenyl-propionylamino)-pentanoylamino]-2-oxo-pentanoic acid ethylamide::CHEMBL335706

SMILES: CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1

InChI Key: InChIKey=PVHHFHJLFFEQLY-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053831   
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))
BDBM50053831
PNG
(3-[4-Methyl-2-(3-phenyl-propionylamino)-pentanoyla...)
Show SMILES CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C22H33N3O4/c1-5-17(20(27)22(29)23-6-2)25-21(28)18(14-15(3)4)24-19(26)13-12-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,29)(H,24,26)(H,25,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.130n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50053831
PNG
(3-[4-Methyl-2-(3-phenyl-propionylamino)-pentanoyla...)
Show SMILES CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C22H33N3O4/c1-5-17(20(27)22(29)23-6-2)25-21(28)18(14-15(3)4)24-19(26)13-12-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,29)(H,24,26)(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.220n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of bovine cathepsin B


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50053831
PNG
(3-[4-Methyl-2-(3-phenyl-propionylamino)-pentanoyla...)
Show SMILES CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
Show InChI InChI=1S/C22H33N3O4/c1-5-17(20(27)22(29)23-6-2)25-21(28)18(14-15(3)4)24-19(26)13-12-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,29)(H,24,26)(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.90n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of the cysteine protease human Calpain 1


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair