BIOPEP-UWM: Report

ID 283
Name Cyclooxygenase-2 inhibitor
sequence
GGL
Function:
Predicted ligand of cyclooxygenase-2 (COX-2) (EC 1.14.99.1) (PDB ID: 5K1R)
 
Number of residues
3
Activity code
cox2
Activity :
cyclooxygenase-2 inhibitor
Chemical mass 245.2748 Monoisotopic mass 245.1371
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: NCC(=O)NCC(=O)N[C@@]([H])(CC(C)C)C(=O)O

InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1

InChIKey=XPJBQTCXPJNIFE-ZETCQYMHSA-N


Bioactivity predicted using molecular docking


Inhibitor of angiotensin-converting enzyme (EC 3.4.15.1) (MEROPS ID: M02-001) according to the AHTPDB database
Inhibitor of citrulline uptake in yeasts according to ChEMBL database
Bitter peptide according to the BIOPEP-UWM database of sensory peptides and amino acids (ID 180)


Database reference:
AHTPDB: ID 4549; 4836; 5463

BIOPEP-UWM database of sensory peptides and amino acids: ID 180

BRENDA: Ligand Gly-Gly-Leu

CAS: Registry No 14857-82-0

ChEBI: ID 73904

ChEMBL: ID CHEMBL52895

ChemSpider: ID 5360989

EPA CompTox: ID DTXSID601334464

J-GLOBAL: ID 200907002181183775

Metabolomics Workbench: ID 82006

Nikkaji: ID J149.652B

PubChem: CID 6992871

SATPdb: ID satpdb18631

SureChEMBL: ID SCHEMBL8017457

ZINC: ID ZINC000001591037