iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1730

Identifiers

  • Canonical SMILES: 
    Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
  • IUPAC name: 
    genistein
  • InChi: 
    InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
  • InChiKey: 
    TZBJGXHYKVUXJN-UHFFFAOYSA-N

External links


5280961
CHEMBL44
GEN
DB01645

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.96 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 3.08
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 7 PSIP1
O75475
Biochemical assay alphascreen MT-4 pIC50 (half maximal inhibitory concentration, -log10) 5.96
Ta Structure Name Drugbank ID
1.0000 Genistein DB01645
0.9737 Daidzein DB13182
0.9268 Biochanin A DB15334
0.9024 Formononetin DB15335
0.8916 Isoformononetin DB04202
0.8182 Ipriflavone DB13618
0.8026 Isoflavone DB12007
0.6061 Apigenin DB07352
0.5918 Chrysin DB15581
0.5714 Tricetin DB08230
0.5714 Luteolin DB15584
0.5606 Daidzin DB02115
0.5454 Hispidulin DB14008
0.5454 Kaempherol DB01852
0.5408 7,8-dihydroxy-4-phenyl-2H-chromen-2-one DB08049