iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1726

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
  • IUPAC name: 
    chamomile
  • InChi: 
    InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
  • InChiKey: 
    KZNIFHPLKGYRTM-UHFFFAOYSA-N

External links


5280443
CHEMBL28
AGI
DB07352

External search

Bibliography (1)

Publication Name
Li BW, Zhang FH, Serrao E, Chen H, Sanchez TW, Yang LM, Neamati N, Zheng YT, Wang H, Long YQ. . Design and discovery of flavonoid-based HIV-1 integrase inhibitors targeting both the active site and the interaction with LEDGF/p75. Bioorganic & medicinal chemistry. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.82 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 270.05 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 2.71
TPSA 86.99
RB 1
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
24794743 4 PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.82
Ta Structure Name Drugbank ID
1.0000 Apigenin DB07352
0.9639 Chrysin DB15581
0.9326 Tricetin DB08230
0.9326 Luteolin DB15584
0.8830 Hispidulin DB14008
0.8830 Kaempherol DB01852
0.8646 Diosmetin DB11259
0.8218 Quercetin DB04216
0.8218 Myricetin DB02375
0.8000 Fisetin DB07795
0.7711 beta-Naphthoflavone DB06732
0.7711 alpha-Naphthoflavone DB07453
0.7711 Flavone DB07776
0.6975 Recoflavone DB12058
0.6972 Efloxate DB13333