iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1680

Identifiers

  • Common name: NPLC0542
  • Canonical SMILES: 
    OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1
  • IUPAC name: 
    rosmarinic acid
  • InChi: 
    InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/t16-/m1/s1
  • InChiKey: 
    DOUMFZQKYFQNTF-MRXNPFEDSA-N

External links


65035
CHEMBL2111558
ROA

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. 37

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.26 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 360.08 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP 3.00
TPSA 144.52
RB 7
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 37 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.26
Ta Structure Name Drugbank ID
0.8654 Salvianolic acid A DB15246
0.6393 Acteoside DB12996
0.6393 Echinacoside DB15488
0.6330 Chlorogenic Acid DB12029
0.6273 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID DB08322
0.5773 Amiloxate DB11207
0.5729 Cinoxate DB15467
0.5567 Ethyl ferulate DB11285
0.5437 Octinoxate DB09496
0.5222 3,4-Dihydroxycinnamic Acid DB01880
0.5214 Ethylhexyl methoxycrylene DB11226
0.5000 Isoferulic acid DB07109
0.4948 Ferulic acid DB07767
0.4928 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate DB07932
0.4859 Firocoxib DB09217