iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 930

Identifiers

  • Canonical SMILES: 
    O=C(N1CCN(CC1)C(=O)c1ccccc1)C(=O)c1cn(Cc2ccccc2)c2ccccc12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(1-benzylindol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C28H25N3O3/c32-26(28(34)30-17-15-29(16-18-30)27(33)22-11-5-2-6-12-22)24-20-31(19-21-9-3-1-4-10-21)25-14-8-7-13-23(24)25/h1-14,20H,15-19H2
  • InChiKey: 
    MSYGRVOQWPMYBC-UHFFFAOYSA-N

External links


44573759
CHEMBL493172
24705331

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. 1aaf

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 4.86 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 451.19 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 4.11
TPSA 62.62
RB 5
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 1aaf ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 4.86
Ta Structure Name Drugbank ID
0.7273 Talmapimod DB05412
0.7164 Indibulin DB06169
0.6875 LY-517717 DB05713
0.6522 LTX-315 DB12748
0.6475 Tivantinib DB12200
0.6452 Indoramin DB08950
0.6438 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6403 Gramicidin D DB00027
0.6395 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.6149 Omiganan DB06610
0.6148 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6099 Macimorelin DB13074
0.6027 Ilomastat DB02255
0.6000 Somatoprim DB12777
0.5984 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953