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BDBM50042432 CHEMBL115701::{3-Methyl-1-[1-(4-phenyl-butylaminooxalyl)-propylcarbamoyl]-butyl}-carbamic acid benzyl ester

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCc1ccccc1

InChI Key: InChIKey=NDHXUSGFCSYNLZ-UHFFFAOYSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50042432   
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))
BDBM50042432
PNG
(CHEMBL115701 | {3-Methyl-1-[1-(4-phenyl-butylamino...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCc1ccccc1
Show InChI InChI=1S/C29H39N3O5/c1-4-24(26(33)28(35)30-18-12-11-15-22-13-7-5-8-14-22)31-27(34)25(19-21(2)3)32-29(36)37-20-23-16-9-6-10-17-23/h5-10,13-14,16-17,21,24-25H,4,11-12,15,18-20H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
PDB

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UniProtKB/SwissProt

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DrugBank
antibodypedia
antibodypedia
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
320n/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))
BDBM50042432
PNG
(CHEMBL115701 | {3-Methyl-1-[1-(4-phenyl-butylamino...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCc1ccccc1
Show InChI InChI=1S/C29H39N3O5/c1-4-24(26(33)28(35)30-18-12-11-15-22-13-7-5-8-14-22)31-27(34)25(19-21(2)3)32-29(36)37-20-23-16-9-6-10-17-23/h5-10,13-14,16-17,21,24-25H,4,11-12,15,18-20H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
PDB
MMDB

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UniProtKB/SwissProt

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

Similars

PubMed
1.20E+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