iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 678

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC1CCCCC1)NC(N)=N
  • IUPAC name: 
    methyl (2S)-2-[[2-[[(2R)-3-cyclohexyl-2-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
  • InChi: 
    InChI=1S/C30H37N5O4/c1-39-29(38)26(19-24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21)34-27(36)20-33-28(37)25(35-30(31)32)18-23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23,25-26H,3,6-7,10-11,18-20H2,1H3,(H,33,37)(H,34,36)(H4,31,32,35)/t25-,26+/m1/s1
  • InChiKey: 
    MCWWAEOCNFUYJG-FTJBHMTQSA-N

External links


11226364
CHEMBL108470
9401417

External search

Bibliography (1)

Publication Name
Raimundo BC, Oslob JD, Braisted AC, Hyde J, McDowell RS, Randal M, Waal ND, Wilkinson J, Yu CH, Arkin MR. . Integrating fragment assembly and biophysical methods in the chemical advancement of small-molecule antagonists of IL-2: an approach for inhibiting protein-protein interactions. Journal of medicinal chemistry. 7i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 6.10 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 531.28 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP 3.16
TPSA 146.40
RB 13
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
15163192 7i IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.10
Ta Structure Name Drugbank ID
0.8189 Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate DB03453
0.6767 PZ-128 DB11839
0.6641 Skf 107457 DB04191
0.6616 Antipain DB15251
0.6423 Bradykinin DB12126
0.6418 talactoferrin alpha DB05426
0.6364 Chymostatin DB01683
0.6067 Brimapitide DB15231
0.5969 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5923 Aspartame DB00168
0.5912 Soblidotin DB12677
0.5902 Nateglinide DB00731
0.5804 Cilengitide DB11890
0.5804 Elamipretide DB11981
0.5766 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505