new BindingDB logo
myBDB logout

BDBM50042404 CHEMBL116894::[1-(1-Ethylaminooxalyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

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

InChI Key: InChIKey=VZPAOLJPGFQEEK-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50042404   
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))
BDBM50042404
PNG
(CHEMBL116894 | [1-(1-Ethylaminooxalyl-butylcarbamo...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC
Show InChI InChI=1S/C22H33N3O5/c1-5-10-17(19(26)21(28)23-6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
88n/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 2 at pH 8.0


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


(Homo sapiens-Homo sapiens (Human))
BDBM50042404
PNG
(CHEMBL116894 | [1-(1-Ethylaminooxalyl-butylcarbamo...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC
Show InChI InChI=1S/C22H33N3O5/c1-5-10-17(19(26)21(28)23-6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
210n/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.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042404
PNG
(CHEMBL116894 | [1-(1-Ethylaminooxalyl-butylcarbamo...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC
Show InChI InChI=1S/C22H33N3O5/c1-5-10-17(19(26)21(28)23-6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
3.30E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair