iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 832

Identifiers

  • Canonical SMILES: 
    CC(=O)c1ccc(NC(=O)NC(=O)[C@@H]2[C@@H](OC3([C@@H]2C(O)=O)C(=O)c2ccccc2C3=O)c2ccc(Cl)c(Cl)c2)cc1
  • InChi: 
    InChI=1S/C29H20Cl2N2O8/c1-13(34)14-6-9-16(10-7-14)32-28(40)33-26(37)21-22(27(38)39)29(24(35)17-4-2-3-5-18(17)25(29)36)41-23(21)15-8-11-19(30)20(31)12-15/h2-12,21-23H,1H3,(H,38,39)(H2,32,33,37,40)/t21-,22-,23-/m0/s1
  • InChiKey: 
    TVLLAOVDRNDJQN-VABKMULXSA-N

External links


168318063

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 6.42 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 594.06 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 4.01
TPSA 155.94
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 13 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.42
Ta Structure Name Drugbank ID
0.6972 Bilh 434 DB04330
0.4952 VTP-27999 DB12416
0.4558 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4550 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4404 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4395 Inhibitor BEA388 DB04255
0.4381 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.4359 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.4273 Simenepag isopropyl DB12977
0.4225 Tolvaptan DB06212
0.4215 RO-5028442 DB12721
0.4142 Milademetan DB15257
0.4138 Emodepside DB11403
0.4120 Methoserpidine DB13631
0.4076 Deserpidine DB01089