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BDBM50042399 CHEMBL116429::[1-(1-Heptylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

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

InChI Key: InChIKey=BJVLXPNAIXTDOW-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50042399   
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))
BDBM50042399
PNG
(CHEMBL116429 | [1-(1-Heptylaminooxalyl-propylcarba...)
Show SMILES CCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H41N3O5/c1-5-7-8-9-13-16-27-25(32)23(30)21(6-2)28-24(31)22(17-19(3)4)29-26(33)34-18-20-14-11-10-12-15-20/h10-12,14-15,19,21-22H,5-9,13,16-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
67n/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))
BDBM50042399
PNG
(CHEMBL116429 | [1-(1-Heptylaminooxalyl-propylcarba...)
Show SMILES CCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H41N3O5/c1-5-7-8-9-13-16-27-25(32)23(30)21(6-2)28-24(31)22(17-19(3)4)29-26(33)34-18-20-14-11-10-12-15-20/h10-12,14-15,19,21-22H,5-9,13,16-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)
PDB

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UniProtKB/SwissProt

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DrugBank
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
96n/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))
BDBM50042399
PNG
(CHEMBL116429 | [1-(1-Heptylaminooxalyl-propylcarba...)
Show SMILES CCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H41N3O5/c1-5-7-8-9-13-16-27-25(32)23(30)21(6-2)28-24(31)22(17-19(3)4)29-26(33)34-18-20-14-11-10-12-15-20/h10-12,14-15,19,21-22H,5-9,13,16-18H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PubMed
1.40E+4n/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