iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 869

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)-c1csnn1
  • InChi: 
    InChI=1S/C29H18Cl2N4O7S/c30-18-10-7-14(11-19(18)31)23-21(22(27(39)40)29(42-23)24(36)16-3-1-2-4-17(16)25(29)37)26(38)33-28(41)32-15-8-5-13(6-9-15)20-12-43-35-34-20/h1-12,21-23H,(H,39,40)(H2,32,33,38,41)/t21-,22-,23-/m0/s1
  • InChiKey: 
    MXYALQDQBOVGKT-VABKMULXSA-N

External links


168318046

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
E2 / E1 6.82 human papilloma virus infection Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 636.03 g/mol
HBA 11
HBD 3
HBA + HBD 14
AlogP 5.07
TPSA 164.65
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 14 VE2
P06790 		VE1
P06789 		Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.82
Ta Structure Name Drugbank ID
0.8710 Bilh 434 DB04330
0.4274 VTP-27999 DB12416
0.4096 Methoserpidine DB13631
0.4055 Deserpidine DB01089
0.4034 Reserpine DB00206
0.3932 Balhimycin DB04111
0.3916 Virginiamycin S1 DB04805
0.3898 Quinupristin DB01369
0.3887 Bietaserpine DB13575
0.3870 Proglumetacin DB13527
0.3862 Deglucobalhimycin DB02792
0.3849 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE DB08464
0.3849 N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] DB01887
0.3833 Milademetan DB15257
0.3831 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] DB04190