iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 350

Identifiers

  • Canonical SMILES: 
    CC(=O)Nc1ccc(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/C29H21Cl2N3O8/c1-13(35)32-15-7-9-16(10-8-15)33-28(41)34-26(38)21-22(27(39)40)29(24(36)17-4-2-3-5-18(17)25(29)37)42-23(21)14-6-11-19(30)20(31)12-14/h2-12,21-23H,1H3,(H,32,35)(H,39,40)(H2,33,34,38,41)/t21-,22-,23-/m0/s1
  • InChiKey: 
    HVXMLRLRWSKTQF-VABKMULXSA-N

External links


168318228

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 6.36 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 609.07 g/mol
HBA 11
HBD 4
HBA + HBD 15
AlogP 3.69
TPSA 167.97
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 12 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.36
Ta Structure Name Drugbank ID
0.7005 Bilh 434 DB04330
0.4903 VTP-27999 DB12416
0.4512 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4502 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4381 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.4358 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4350 Inhibitor BEA388 DB04255
0.4256 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.4245 Tolvaptan DB06212
0.4229 Simenepag isopropyl DB12977
0.4170 RO-5028442 DB12721
0.4157 Milademetan DB15257
0.4118 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE DB08464
0.4118 SAR-405838 DB12541
0.4089 Emodepside DB11403