iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1729

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
  • IUPAC name: 
    asahina
  • InChi: 
    InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
  • InChiKey: 
    FTVWIRXFELQLPI-ZDUSSCGKSA-N

External links


439246
CHEMBL9352
CWE
DB03467

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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.77 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 272.07 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 2.84
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 6 PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.77
Ta Structure Name Drugbank ID
1.0000 Naringenin DB03467
0.9888 5-deoxyflavanone DB03601
0.9780 Sakuranetin DB08517
0.9775 (2S)-7-hydroxyflavanone DB04274
0.9326 4'-Hydroxyflavanone DB04429
0.9082 Hesperetin DB01094
0.8241 Dihydromyricetin DB15645
0.8241 Taxifolin DB02224
0.7347 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL DB08737
0.7008 Silibinin DB09298
0.6729 Epigallocatechin DB03823
0.6729 Epicatechin DB12039
0.6729 Cianidanol DB14086
0.6442 Erteberel DB07933
0.6371 Epigallocatechin gallate DB12116