iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1728

Identifiers

  • Canonical SMILES: 
    Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
  • IUPAC name: 
    chrysin
  • InChi: 
    InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
  • InChiKey: 
    RTIXKCRFFJGDFG-UHFFFAOYSA-N

External links


5281607
CHEMBL117
57D
DB15581

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.85 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 254.06 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.01
TPSA 66.76
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 5 PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.85
Ta Structure Name Drugbank ID
1.0000 Chrysin DB15581
0.9639 Apigenin DB07352
0.8989 Tricetin DB08230
0.8989 Luteolin DB15584
0.8511 Hispidulin DB14008
0.8511 Kaempherol DB01852
0.8333 Diosmetin DB11259
0.8000 beta-Naphthoflavone DB06732
0.8000 alpha-Naphthoflavone DB07453
0.8000 Flavone DB07776
0.7921 Quercetin DB04216
0.7921 Myricetin DB02375
0.7700 Fisetin DB07795
0.7170 Efloxate DB13333
0.7143 5,7,2���-trihydroxy-6,8-dimethoxyflavone DB13983