iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 649

Identifiers

  • Canonical SMILES: 
    Cc1cccc(NC(=O)NC(=O)[C@@H]2[C@@H](OC3([C@@H]2C(O)=O)C(=O)c2ccccc2C3=O)c2ccc(Cl)c(Cl)c2)c1
  • InChi: 
    InChI=1S/C28H20Cl2N2O7/c1-13-5-4-6-15(11-13)31-27(38)32-25(35)20-21(26(36)37)28(23(33)16-7-2-3-8-17(16)24(28)34)39-22(20)14-9-10-18(29)19(30)12-14/h2-12,20-22H,1H3,(H,36,37)(H2,31,32,35,38)/t20-,21-,22-/m0/s1
  • InChiKey: 
    JBVXATRVXYLXNM-FKBYEOEOSA-N

External links


168318149

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. 11

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 6.13 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 566.06 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 4.97
TPSA 138.87
RB 4
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 11 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.13
Ta Structure Name Drugbank ID
0.6757 Bilh 434 DB04330
0.4832 VTP-27999 DB12416
0.4450 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.4439 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190
0.4388 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.4319 Tolvaptan DB06212
0.4299 N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] DB02629
0.4292 Inhibitor BEA388 DB04255
0.4192 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.4178 RO-5028442 DB12721
0.4110 Fluorescein lisicol DB12030
0.4069 Volixibat DB13914
0.4052 Simenepag isopropyl DB12977
0.4037 Methoserpidine DB13631
0.4034 (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate DB01824