BIOPEP-UWM: Report

ID 266
Name Calpain 1 inhibitor
sequence
AVL
Function:
Predicted ligand of calpain 1 (EC 3.4.22.52) (AlphaFold ID: AF-P07384-F1)
 
Number of residues
3
Activity code
cal1
Activity :
calpain 1 inhibitor
Chemical mass 301.3808 Monoisotopic mass 301.1995
EC50 :
0.00 µM


Bibliographic data:
Authors
Fatoki T. H., Aluko R. E., Udenigwe C. C.
Title
In silico investigation of molecular targets, pharmacokinetics, and biological activities of chicken egg ovalbumin protein hydrolysates. J. Food Bioact., 17, 34–48, 2022
Year Source
2022 Journal


Additional information:
BIOPEP-UWM Virtual database


SMILES: N[C@@]([H])(C)C(=O)N[C@@]([H])(C(C)C)C(=O)N[C@@]([H])(CC(C)C)C(=O)O

InChI=1S/C14H27N3O4/c1-7(2)6-10(14(20)21)16-13(19)11(8(3)4)17-12(18)9(5)15/h7-11H,6,15H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1

InChIKey=RFJNDTQGEJRBHO-DCAQKATOSA-N


Bioactivity predicted using molecular docking


Inhibitor of Angiotensin-Converting Enzyme (ACE) (EC 3.4.15.1) (MEROPS ID: M02-001) according to the AHTPDB database; the BindingDB database; the BIOPEP-UWM database of bioactive peptides (ID 9060); the ChEMBL database; the DFBP database; the EROP-Moscow database
Predicted ligand of ubiquitin ligase (XIAP) (EC 2.3.2.27) (Alpha Fold ID AF-P98170-F1-model-v2) according to the BIOPEP-UWM Virtual database: (ID 279)
Predicted ligand of cyclooxygenase-2 (COX-2) (EC 1.14.99.1) (PDB ID: 5K1R) according to the BIOPEP-UWM Virtual database: (ID 285)
Predicted inhibitor of Dipeptidyl peptidase IV (EC 3.4.14.5) (MEROPS ID: S09.003) (PDB ID: 3Q8W) according to the BIOPEP-UWM Virtual database: (ID 288)


Database reference:

AHTPDB: ID 1620, 2681

BindingDB: ID 50350463

BioPepDB: ID biopep00085

BIOPEP-UWM database of bioactive peptides: ID 9060

BIOPEP-UWM Virtual database: ID 279; 285; 288

CAS: Registry No 93414-38-1

ChEBI: ID 158661

ChEMBL: ID CHEMBL1814489

ChemSpider: ID 5384361

DFBP: ID DFBPANHY0635

EROP-Moscow: ID E06686

J-GLOBAL: ID 200907067216016588

Metabolomics Workbench: ID 79446

Nikkaji: ID J1.717.209C

PubChem: CID 7021452

SATPdb: ID satpdb23086

ZINC: ID ZINC000002572102