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BDBM50042394 CHEMBL115757::[1-(1-Isobutylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C

InChI Key: InChIKey=CQPKNOWRJNOBOI-UHFFFAOYSA-N

Data: 3 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50042394   
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))
BDBM50042394
PNG
(CHEMBL115757 | [1-(1-Isobutylaminooxalyl-propylcar...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C
Show InChI InChI=1S/C23H35N3O5/c1-6-18(20(27)22(29)24-13-16(4)5)25-21(28)19(12-15(2)3)26-23(30)31-14-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,24,29)(H,25,28)(H,26,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
140n/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))
BDBM50042394
PNG
(CHEMBL115757 | [1-(1-Isobutylaminooxalyl-propylcar...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C
Show InChI InChI=1S/C23H35N3O5/c1-6-18(20(27)22(29)24-13-16(4)5)25-21(28)19(12-15(2)3)26-23(30)31-14-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,24,29)(H,25,28)(H,26,30)
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
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))
BDBM50042394
PNG
(CHEMBL115757 | [1-(1-Isobutylaminooxalyl-propylcar...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C
Show InChI InChI=1S/C23H35N3O5/c1-6-18(20(27)22(29)24-13-16(4)5)25-21(28)19(12-15(2)3)26-23(30)31-14-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,24,29)(H,25,28)(H,26,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
4.00E+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)


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