iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1013

Identifiers

  • Canonical SMILES: 
    Cc1ccc2C(=O)[C@@]3(O[C@H]([C@H]([C@H]3C(O)=O)C(=O)Nc3ccc(cc3)N3CCOCC3)c3ccc(Br)c(Br)c3)C(=O)c2c1
  • IUPAC name: 
    (2R,3'R,4'S,5'R)-5'-(3,4-dibromophenyl)-5-methyl-4'-[(4-morpholin-4-ylphenyl)carbamoyl]-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
  • InChi: 
    InChI=1S/C31H26Br2N2O7/c1-16-2-8-20-21(14-16)28(37)31(27(20)36)25(30(39)40)24(26(42-31)17-3-9-22(32)23(33)15-17)29(38)34-18-4-6-19(7-5-18)35-10-12-41-13-11-35/h2-9,14-15,24-26H,10-13H2,1H3,(H,34,38)(H,39,40)/t24-,25-,26-,31+/m0/s1
  • InChiKey: 
    PSIGPYLZRLKKOO-WJQRCLFPSA-N

External links


11765433

External search

Bibliography (1)

Publication Name
White PW, Titolo S, Brault K, Thauvette L, Pelletier A, Welchner E, Bourgon L, Doyon L, Ogilvie WW, Yoakim C, Cordingley MG, Archambault J. . Inhibition of human papillomavirus DNA replication by small molecule antagonists of the E1-E2 protein interaction. The Journal of biological chemistry. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 7.70 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 696.01 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.43
TPSA 122.24
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
12730224 3 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.6502 Bilh 434 DB04330
0.5189 Simenepag isopropyl DB12977
0.4878 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4844 Emodepside DB11403
0.4810 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4717 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4566 Inhibitor BEA388 DB04255
0.4454 Nicergoline DB00699
0.4333 Benzethidine DB01518
0.4330 Plitidepsin DB04977
0.4326 Daglutril DB05796
0.4274 Aclarubicin DB11617
0.4251 Daptomycin DB00080
0.4226 Milademetan DB15257
0.4175 Ezetimibe DB00973