iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 539

Identifiers

  • Canonical SMILES: 
    CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
  • IUPAC name: 
    N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-(2-aminopropanoylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12-,13-,14-,15-/m0/s1
  • InChiKey: 
    JHPFUTHPFNABKY-YTFOTSKYSA-N

External links


23646361
CHEMBL365059
23252139

External search

Bibliography (1)

Publication Name
Sun H, Nikolovska-Coleska Z, Yang CY, Xu L, Liu M, Tomita Y, Pan H, Yoshioka Y, Krajewski K, Roller PP, Wang S. . Structure-based design of potent, conformationally constrained Smac mimetics. Journal of the American Chemical Society. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 397.27 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP -0.50
TPSA 147.62
RB 9
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
15612682 1 XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.24
Ta Structure Name Drugbank ID
0.9362 Cyclo(prolylglycyl) DB04541
0.8958 acetylleucyl-leucyl-norleucinal DB07558
0.7797 Rapastinel DB11801
0.7797 Dusquetide DB11879
0.7708 Pramiracetam DB13247
0.7667 Larazotide DB05645
0.7647 Brivaracetam DB05541
0.7500 Verpacamide A DB04433
0.7377 NNZ-2591 DB15601
0.7292 Valrocemide DB06657
0.7097 Sinapultide DB11332
0.7083 Etiracetam DB11868
0.7083 Levetiracetam DB01202
0.7077 Glypromate DB05633
0.7077 Trofinetide DB06045