iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1720

Identifiers

  • Canonical SMILES: 
    Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
  • IUPAC name: 
    quercetin
  • InChi: 
    InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
  • InChiKey: 
    REFJWTPEDVJJIY-UHFFFAOYSA-N

External links


5280343
CHEMBL50
MYC
DB04216

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 302.04 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 2.16
TPSA 127.45
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 1 PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 6.22
Ta Structure Name Drugbank ID
1.0000 Quercetin DB04216
1.0000 Myricetin DB02375
0.9604 Fisetin DB07795
0.9307 Kaempherol DB01852
0.8812 Tricetin DB08230
0.8812 Luteolin DB15584
0.8241 Diosmetin DB11259
0.8218 Apigenin DB07352
0.8080 Quercetin-3'-O-phosphate DB12937
0.7921 Chrysin DB15581
0.7727 Hispidulin DB14008
0.7459 5,7,2���-trihydroxy-6,8-dimethoxyflavone DB13983
0.6794 Recoflavone DB12058
0.6763 Icaritin DB12672
0.6337 beta-Naphthoflavone DB06732