iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 700

Identifiers

  • Canonical SMILES: 
    CC[C@H](C)[C@@H](NC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)C#Cc1ccccc1)C(=O)OC
  • IUPAC name: 
    methyl (2S)-2-[[2-[[(2R,3R)-2-(diaminomethylideneamino)-3-methylpentanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
  • InChi: 
    InChI=1S/C27H33N5O4/c1-4-18(2)24(32-27(28)29)25(34)30-17-23(33)31-22(26(35)36-3)16-21-14-12-20(13-15-21)11-10-19-8-6-5-7-9-19/h5-9,12-15,18,22,24H,4,16-17H2,1-3H3,(H,30,34)(H,31,33)(H4,28,29,32)/t18-,22-,24+/m0/s1
  • InChiKey: 
    XGGOZVAZONWKNW-JKFKMHIGSA-N

External links


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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. 7k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
IL2 / IL2R 4.59 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 2.37
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 7k IL2
P60568
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 4.59
Ta Structure Name Drugbank ID
0.8080 Methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate DB03453
0.6875 Antipain DB15251
0.6667 talactoferrin alpha DB05426
0.6667 Bradykinin DB12126
0.6594 Chymostatin DB01683
0.6515 PZ-128 DB11839
0.6385 Skf 107457 DB04191
0.6160 Aspartame DB00168
0.6014 Cilengitide DB11890
0.5984 DADLE DB08856
0.5957 Basifungin DB14058
0.5952 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5946 Brimapitide DB15231
0.5906 Argifin DB03632
0.5882 (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