iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1995

Identifiers

  • Common name: Epibestatin
  • Canonical SMILES: 
    CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(O)=O
  • IUPAC name: 
    (2S)-2-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanoic acid
  • InChi: 
    InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14-/m1/s1
  • InChiKey: 
    VGGGPCQERPFHOB-HZSPNIEDSA-N

External links


9995423
CHEMBL90621
BES

External search

Bibliography (1)

Publication Name
Rose Rolf, Erdmann Silke, Bovens Stefanie, Wolf Alexander, Rose Micheline, Hennig Sven, Waldmann Herbert, Ottmann Christian. . Identification and Structure of Small-Molecule Stabilizers of 14-3-3 Protein-Protein Interactions Angewandte Chemie International Edition. Epibestatin

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
14-3-3 / PMA2 5.73 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 308.17 g/mol
HBA 6
HBD 5
HBA + HBD 11
AlogP -1.10
TPSA 117.10
RB 8
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
10.1002/anie.200907203 Epibestatin

Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 5.73
Ta Structure Name Drugbank ID
1.0000 Ubenimex DB03424
0.8022 Apstatin DB04092
0.7356 Nateglinide DB00731
0.7174 Enalaprilat DB09477
0.7024 N-(carboxycarbonyl)-D-phenylalanine DB08263
0.6956 N-DODECANOYL-L-TYROSINE DB08275
0.6875 Lisinopril DB00722
0.6804 WRR-99 DB03573
0.6804 WRR-112 DB03691
0.6735 Ramiprilat DB14208
0.6735 Trandolaprilat DB14209
0.6633 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6452 Alvimopan DB06274
0.6374 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide DB08038
0.6346 Enalapril DB00584