iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 463

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(N)=N
  • IUPAC name: 
    methyl 2-[[2-(1-carbamimidoylpiperidin-3-yl)acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
  • InChi: 
    InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1
  • InChiKey: 
    MRNGXYMKYHNMLV-PKTZIBPZSA-N

External links


5288250
CHEMBL419362
4450451
FRG
DB03453

External search

Bibliography (1)

Publication Name
Braisted AC, Oslob JD, Delano WL, Hyde J, McDowell RS, Waal N, Yu C, Arkin MR, Raimundo BC. . Discovery of a potent small molecule IL-2 inhibitor through fragment assembly. 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
IL2 / IL2R 5.52 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.23 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 2.63
TPSA 108.51
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
12656598 1 IL2
P60568
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
1.0000 Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate DB03453
0.6462 PZ-128 DB11839
0.6372 Nateglinide DB00731
0.6364 Aspartame DB00168
0.6299 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505
0.6241 Bradykinin DB12126
0.6239 N-DODECANOYL-L-TYROSINE DB08275
0.6183 Antipain DB15251
0.6111 Brimapitide DB15231
0.6077 Skf 107457 DB04191
0.5865 talactoferrin alpha DB05426
0.5839 Cilengitide DB11890
0.5833 Soblidotin DB12677
0.5790 BIO-11006 DB14886
0.5743 Argifin DB03632