iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1721

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1O)-c1oc2cc(Oc3ccc(F)cc3)cc(O)c2c(=O)c1O
  • IUPAC name: 
    2-(3,4-dihydroxyphenyl)-7-(4-fluorophenoxy)-3,5-dihydroxychromen-4-one
  • InChi: 
    InChI=1S/C21H13FO7/c22-11-2-4-12(5-3-11)28-13-8-16(25)18-17(9-13)29-21(20(27)19(18)26)10-1-6-14(23)15(24)7-10/h1-9,23-25,27H
  • InChiKey: 
    UMPDGKHSOYXYQV-UHFFFAOYSA-N

External links


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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. 1a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.03 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 396.06 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 4.10
TPSA 116.45
RB 3
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 1a PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 6.03
Ta Structure Name Drugbank ID
0.8211 Quercetin DB04216
0.8211 Myricetin DB02375
0.7886 Fisetin DB07795
0.7642 Kaempherol DB01852
0.7520 Diosmetin DB11259
0.7236 Tricetin DB08230
0.7236 Luteolin DB15584
0.7087 Hispidulin DB14008
0.7029 5,7,2���-trihydroxy-6,8-dimethoxyflavone DB13983
0.6871 Quercetin-3'-O-phosphate DB12937
0.6748 Apigenin DB07352
0.6690 Recoflavone DB12058
0.6504 Chrysin DB15581
0.6346 Icaritin DB12672
0.5957 Efloxate DB13333