iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2081

Identifiers

  • Canonical SMILES: 
    COC(=O)C(Cc1ccc(cc1)C#CC1CC=CC=C1)NC(=O)CC1CCCN(C1)C(N)=N
  • IUPAC name: 
    methyl 2-[2-(1-carbamimidoylpiperidin-3-yl)acetamido]-3-{4-[2-(cyclohexa-2,4-dien-1-yl)ethynyl]phenyl}propanoate
  • InChi: 
    InChI=1S/C26H32N4O3/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/h2-4,6,11-14,19,22-23H,5,7-8,15-18H2,1H3,(H3,27,28)(H,29,31)
  • InChiKey: 
    HXLSYRJONXTZMI-UHFFFAOYSA-N

External links


168317784

External search

Bibliography (1)

Publication Name
Arkin M. R., Randal M., DeLano W. L., Hyde J., Luong T. N., Oslob J. D., Raphael D. R., Taylor L., Wang J., McDowell R. S., Wells J. A., Braisted A. C.. . Binding of small molecules to an adaptive protein-protein interface Proceedings of the National Academy of Sciences. Compound 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 5.09 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 448.25 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 2.38
TPSA 110.25
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
10.1073/pnas.252756299 Compound 1 IL2
P60568 		IL2RA
P01589 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 5.09
Ta Structure Name Drugbank ID
0.7676 Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate DB03453
0.5283 PZ-128 DB11839
0.5235 Aspartame DB00168
0.5174 Brimapitide DB15231
0.5159 Skf 107457 DB04191
0.5128 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505
0.5124 Bradykinin DB12126
0.5070 Nateglinide DB00731
0.5062 Antipain DB15251
0.5000 N-DODECANOYL-L-TYROSINE DB08275
0.4909 Cilengitide DB11890
0.4886 Argifin DB03632
0.4833 Bivalirudin DB00006
0.4819 Elamipretide DB11981
0.4815 talactoferrin alpha DB05426