iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1665

Identifiers

  • Common name: NPD160
  • Canonical SMILES: 
    Oc1cc(O)c(C(=O)C=Cc2ccccc2O)c(O)c1
  • IUPAC name: 
    (2E)-3-(2-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
  • InChi: 
    InChI=1S/C15H12O5/c16-10-7-13(19)15(14(20)8-10)12(18)6-5-9-3-1-2-4-11(9)17/h1-8,16-17,19-20H
  • InChiKey: 
    HKQJXIALKSCCKD-UHFFFAOYSA-N

External links


78073926
CHEMBL2180474

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.21 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 272.07 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.98
TPSA 97.99
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 3 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.21
Ta Structure Name Drugbank ID
0.9254 Isoliquiritigenin DB03285
0.8158 Dihydroxymethoxychalcone DB14122
0.7470 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one DB07500
0.7381 Xanthohumol DB15359
0.5962 Sofalcone DB05197
0.5641 2-Hydroxybenzalpyruvate DB08636
0.5616 2,4-Dihydroxy-Trans Cinnamic Acid DB01704
0.5526 Dienestrol DB00890
0.5280 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE DB07775
0.5278 trans-2-hydroxycinnamic acid DB01650
0.5270 Diethylstilbestrol DB00255
0.5252 Flaviolin DB02521
0.5116 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID DB08637
0.5044 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE DB07230
0.5000 Elafibranor DB05187