iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 826

Identifiers

  • Canonical SMILES: 
    OC[C@H]1CN(CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12)C(=O)c1ccccc1
  • IUPAC name: 
    1-[4-benzoyl-2-(hydroxymethyl)piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H20FN3O4/c23-17-7-4-8-18-19(17)16(11-24-18)20(28)22(30)26-10-9-25(12-15(26)13-27)21(29)14-5-2-1-3-6-14/h1-8,11,15,24,27H,9-10,12-13H2/t15-/m1/s1
  • InChiKey: 
    FBQCBTJQCZMGMN-OAHLLOKOSA-N

External links


168318066
442125

External search

Bibliography (1)

Publication Name
Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA. . Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorganic & medicinal chemistry letters. 6ah

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.19 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 409.14 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.67
TPSA 93.71
RB 4
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19664921 6ah ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 6.19
Ta Structure Name Drugbank ID
0.6398 Talmapimod DB05412
0.6336 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6296 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6268 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5909 Gramicidin D DB00027
0.5890 Murepavadin DB14777
0.5864 Somatoprim DB12777
0.5743 LY-517717 DB05713
0.5667 Pruvanserin DB13094
0.5598 Oglufanide DB05779
0.5482 BQ-123 DB12054
0.5404 Birinapant DB11782
0.5379 4-Fluorotryptophane DB03386
0.5347 Indoramin DB08950
0.5341 Acyline DB11906