iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1669

Identifiers

  • Common name: NPD172
  • Canonical SMILES: 
    Oc1ccc(C(=O)C=Cc2cc(F)cc(F)c2)c(O)c1
  • IUPAC name: 
    (2E)-3-(3,5-difluorophenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
  • InChi: 
    InChI=1S/C15H10F2O3/c16-10-5-9(6-11(17)7-10)1-4-14(19)13-3-2-12(18)8-15(13)20/h1-8,18,20H
  • InChiKey: 
    LHTJCEJXRYTIIW-UHFFFAOYSA-N

External links


78075839
CHEMBL2180477

External search

Bibliography (1)

Publication Name
Hu G, Li X, Zhang X, Li Y, Ma L, Yang LM, Liu G, Li W, Huang J, Shen X, Hu L, Zheng YT, Tang Y. . Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays. Journal of medicinal chemistry. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.76 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 276.06 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 4.22
TPSA 57.53
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
23046280 8 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.76
Ta Structure Name Drugbank ID
0.8158 Isoliquiritigenin DB03285
0.7294 Dihydroxymethoxychalcone DB14122
0.6739 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one DB07500
0.6667 Xanthohumol DB15359
0.5487 Sofalcone DB05197
0.4941 Dienestrol DB00890
0.4815 Flaviolin DB02521
0.4699 Diethylstilbestrol DB00255
0.4672 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE DB07230
0.4622 Elafibranor DB05187
0.4598 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE DB07775
0.4571 BMS-181156 DB02466
0.4471 2,4-Dihydroxy-Trans Cinnamic Acid DB01704
0.4444 Dienestrol diacetate DB14668
0.4419 Oxybenzone DB01428