iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1663

Identifiers

  • Common name: NPD157
  • Canonical SMILES: 
    Oc1ccc(cc1O)C(=O)C=Cc1ccccc1O
  • IUPAC name: 
    (2E)-1-(3,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
  • InChi: 
    InChI=1S/C15H12O4/c16-12-4-2-1-3-10(12)5-7-13(17)11-6-8-14(18)15(19)9-11/h1-9,16,18-19H
  • InChiKey: 
    RPPMXVFLYLWWHN-UHFFFAOYSA-N

External links


78075838
CHEMBL2180472

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.44 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 256.07 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 2.98
TPSA 77.76
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 1 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.44
Ta Structure Name Drugbank ID
0.7808 Isoliquiritigenin DB03285
0.6951 Dihydroxymethoxychalcone DB14122
0.6404 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one DB07500
0.6333 Xanthohumol DB15359
0.5570 2-Hydroxybenzalpyruvate DB08636
0.5546 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE DB07230
0.5454 Dienestrol DB00890
0.5333 2,4-Dihydroxy-Trans Cinnamic Acid DB01704
0.5206 trans-2-hydroxycinnamic acid DB01650
0.5200 Diethylstilbestrol DB00255
0.5200 Flaviolin DB02521
0.5182 Sofalcone DB05197
0.5058 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID DB08637
0.5000 3,4-Dihydroxycinnamic Acid DB01880
0.4955 Elafibranor DB05187