iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1993

Identifiers

  • Common name: Diclofenac
  • Canonical SMILES: 
    OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
  • IUPAC name: 
    2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
  • InChi: 
    InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
  • InChiKey: 
    DCOPUUMXTXDBNB-UHFFFAOYSA-N

External links


3033
CHEMBL139
DIF
DB00586

External search

Bibliography (1)

Publication Name
Lima Luis Mauricio T.R., Silva Vivian de Almeida, Palmieri Leonardo de Castro, Oliveira Maria Clara B.R., Foguel Débora, Polikarpov Igor. . Identification of a novel ligand binding motif in the transthyretin channel Bioorganic & Medicinal Chemistry. Diclofenac

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 0 0 0

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 295.02 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 4.26
TPSA 52.16
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
1.0000 Diclofenac DB00586
0.8046 Aceclofenac DB06736
0.7640 Lumiracoxib DB01283
0.5909 Meclofenamic acid DB00939
0.5773 Robenacoxib DB11455
0.5208 Pirprofen DB13722
0.5172 Tolfenamic acid DB09216
0.4884 Alminoprofen DB13314
0.4804 Eslicarbazepine DB14575
0.4685 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID DB07441
0.4654 Clomipramine DB01242
0.4615 Carprofen DB00821
0.4519 Oxcarbazepine DB00776
0.4322 Eslicarbazepine acetate DB09119
0.4286 Phenylacetic acid DB09269