iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1139

Identifiers

  • Canonical SMILES: 
    CCCn1cc(C(=O)C(=O)N2CCN(CC2)C(=O)c2ccccc2)c2ccccc12
  • InChi: 
    InChI=1S/C24H25N3O3/c1-2-12-27-17-20(19-10-6-7-11-21(19)27)22(28)24(30)26-15-13-25(14-16-26)23(29)18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3
  • InChiKey: 
    UBRAAHQOJHKSBF-UHFFFAOYSA-N

External links


168317897

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. 1aad

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.58 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 403.19 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 3.26
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 1aad ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 5.58
Ta Structure Name Drugbank ID
0.7482 Talmapimod DB05412
0.7097 LY-517717 DB05713
0.6866 Indibulin DB06169
0.6667 Indoramin DB08950
0.6471 LTX-315 DB12748
0.6389 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
0.6356 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6350 Gramicidin D DB00027
0.6345 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
0.6304 Tivantinib DB12200
0.6179 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6096 Omiganan DB06610
0.6043 Macimorelin DB13074
0.5972 Ilomastat DB02255
0.5946 Somatoprim DB12777