iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 278

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(N)=N)C(C)(C)C
  • IUPAC name: 
    methyl (2S)-2-[[2-[[(2S)-2-(diaminomethylideneamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
  • InChi: 
    InChI=1S/C27H33N5O4/c1-27(2,3)23(32-26(28)29)24(34)30-17-22(33)31-21(25(35)36-4)16-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18/h5-9,12-15,21,23H,16-17H2,1-4H3,(H,30,34)(H,31,33)(H4,28,29,32)/t21-,23-/m0/s1
  • InChiKey: 
    JWVTXNFJOZMBPJ-GMAHTHKFSA-N

External links


140459313

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. 7l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 5.05 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 491.25 g/mol
HBA 9
HBD 6
HBA + HBD 15
AlogP 2.30
TPSA 146.40
RB 12
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 7l IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.05
Ta Structure Name Drugbank ID
0.7600 Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate DB03453
0.6471 Aspartame DB00168
0.6457 talactoferrin alpha DB05426
0.6406 Antipain DB15251
0.6212 Bradykinin DB12126
0.6172 Skf 107457 DB04191
0.6159 Chymostatin DB01683
0.6061 PZ-128 DB11839
0.6016 DADLE DB08856
0.5877 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide DB08038
0.5833 Tl-3-093 DB01891
0.5755 Basifungin DB14058
0.5726 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5672 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.5639 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE DB08669