iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 775

Identifiers

  • Canonical SMILES: 
    CCC(CC)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
  • IUPAC name: 
    (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C19H36N4O3/c1-6-14(7-2)11-21-18(25)15-9-8-10-23(15)19(26)16(12(3)4)22-17(24)13(5)20/h12-16H,6-11,20H2,1-5H3,(H,21,25)(H,22,24)/t13-,15-,16-/m0/s1
  • InChiKey: 
    XEUNZZQOODTMLJ-BPUTZDHNSA-N

External links


11417324
CHEMBL444618
9592211

External search

Bibliography (1)

Publication Name
Sun H, Nikolovska-Coleska Z, Chen J, Yang CY, Tomita Y, Pan H, Yoshioka Y, Krajewski K, Roller PP, Wang S. . Structure-based design, synthesis and biochemical testing of novel and potent Smac peptido-mimetics. Bioorganic & medicinal chemistry letters. 6b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.61 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 368.28 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 1.06
TPSA 104.53
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
15664859 6b XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.61
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