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BDBM50042405 CHEMBL331322::[3-Methyl-1-(1-nonylaminooxalyl-propylcarbamoyl)-butyl]-carbamic acid benzyl ester

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

InChI Key: InChIKey=IZOVMLGFODKHHH-UHFFFAOYSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50042405   
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 1/small subunit 1


(Homo sapiens-Homo sapiens (Human))
BDBM50042405
PNG
(CHEMBL331322 | [3-Methyl-1-(1-nonylaminooxalyl-pro...)
Show SMILES CCCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H45N3O5/c1-5-7-8-9-10-11-15-18-29-27(34)25(32)23(6-2)30-26(33)24(19-21(3)4)31-28(35)36-20-22-16-13-12-14-17-22/h12-14,16-17,21,23-24H,5-11,15,18-20H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)
PDB

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UniProtKB/SwissProt

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

Similars

PubMed
120n/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))
BDBM50042405
PNG
(CHEMBL331322 | [3-Methyl-1-(1-nonylaminooxalyl-pro...)
Show SMILES CCCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H45N3O5/c1-5-7-8-9-10-11-15-18-29-27(34)25(32)23(6-2)30-26(33)24(19-21(3)4)31-28(35)36-20-22-16-13-12-14-17-22/h12-14,16-17,21,23-24H,5-11,15,18-20H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Similars

PubMed
1.50E+5n/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