iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 307

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H]1[C@@H]([C@@H](OC11C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1)C(=O)NCc1ccccc1
  • IUPAC name: 
    (3'R,4'S,5'R)-4'-(benzylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
  • InChi: 
    InChI=1S/C27H19Cl2NO6/c28-18-11-10-15(12-19(18)29)22-20(25(33)30-13-14-6-2-1-3-7-14)21(26(34)35)27(36-22)23(31)16-8-4-5-9-17(16)24(27)32/h1-12,20-22H,13H2,(H,30,33)(H,34,35)/t20-,21-,22-/m0/s1
  • InChiKey: 
    ZGIJVJFJJBVNIE-FKBYEOEOSA-N

External links


44424320
CHEMBL1206152
25063861

External search

Bibliography (1)

Publication Name
Yoakim C, Ogilvie WW, Goudreau N, Naud J, Haché B, O'Meara JA, Cordingley MG, Archambault J, White PW. . Discovery of the first series of inhibitors of human papillomavirus type 11: inhibition of the assembly of the E1-E2-Origin DNA complex. Bioorganic & medicinal chemistry letters. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 5.46 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 523.06 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.50
TPSA 109.77
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
12852961 9 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.46
Ta Structure Name Drugbank ID
0.6449 Bilh 434 DB04330
0.5967 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.5860 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.5745 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.5700 Inhibitor BEA388 DB04255
0.5176 (2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide DB02704
0.4976 Paclitaxel DB01229
0.4950 RO-5028442 DB12721
0.4840 Cabazitaxel DB06772
0.4800 Paclitaxel docosahexaenoic acid DB05297
0.4796 VTP-27999 DB12416
0.4754 Tosedostat DB11781
0.4749 Docetaxel DB01248
0.4732 BMS-184476 DB12633
0.4708 BMS-188797 DB12619