iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1496

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H]1[C@@H]([C@@H](OC11C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1)C(=O)NC(=O)Nc1ccc(cc1)N1CCOCC1
  • InChi: 
    InChI=1S/C31H25Cl2N3O8/c32-21-10-5-16(15-22(21)33)25-23(24(29(40)41)31(44-25)26(37)19-3-1-2-4-20(19)27(31)38)28(39)35-30(42)34-17-6-8-18(9-7-17)36-11-13-43-14-12-36/h1-10,15,23-25H,11-14H2,(H,40,41)(H2,34,35,39,42)/t23-,24-,25-/m0/s1
  • InChiKey: 
    DLQFRXVFEKDRNW-SDHOMARFSA-N

External links


168317964

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. 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 7.06 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 637.10 g/mol
HBA 11
HBD 3
HBA + HBD 14
AlogP 4.34
TPSA 151.34
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 15 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.06
Ta Structure Name Drugbank ID
0.6638 Bilh 434 DB04330
0.5118 VTP-27999 DB12416
0.4794 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4791 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4693 Simenepag isopropyl DB12977
0.4680 Emodepside DB11403
0.4640 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4626 Inhibitor BEA388 DB04255
0.4391 Milademetan DB15257
0.4249 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.4202 Daptomycin DB00080
0.4195 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.4182 Virginiamycin S1 DB04805
0.4152 Plitidepsin DB04977
0.4150 Rivipansel DB12778