iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1096

Identifiers

  • Canonical SMILES: 
    Oc1cccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-hydroxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H19N3O4/c25-17-8-4-7-16-18(17)15(13-22-16)19(26)21(28)24-11-9-23(10-12-24)20(27)14-5-2-1-3-6-14/h1-8,13,22,25H,9-12H2
  • InChiKey: 
    APABZECAPAJTQA-UHFFFAOYSA-N

External links


44573279
CHEMBL522010
24718896

External search

Bibliography (1)

Publication Name
Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF. . Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorganic & medicinal chemistry letters. 1g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.70 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 377.14 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.85
TPSA 93.71
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1g ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.6790 BMS-488043 DB05532
0.6757 Talmapimod DB05412
0.6466 N-acetylserotonin DB04275
0.6435 Dipropyl-4-hydroxytryptamine DB13990
0.6316 LY-517717 DB05713
0.6230 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6148 Melatonin DB01065
0.6063 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6062 Timcodar DB12761
0.5892 Indoramin DB08950
0.5690 Bufotenine DB01445
0.5685 Gramicidin D DB00027
0.5643 Pruvanserin DB13094
0.5616 Macimorelin DB13074
0.5608 Indibulin DB06169