iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1894

Identifiers

  • Canonical SMILES: 
    Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(C)(C)C)on1
  • IUPAC name: 
    (2S,4R)-N-(2,2-dimethylpropyl)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C16H25N3O4/c1-10-5-12(23-18-10)7-14(21)19-8-11(20)6-13(19)15(22)17-9-16(2,3)4/h5,11,13,20H,6-9H2,1-4H3,(H,17,22)/t11-,13+/m1/s1
  • InChiKey: 
    ANQLICZLSWSFDR-YPMHNXCESA-N

External links


168317731

External search

Bibliography (1)

Publication Name
Van Molle Inge, Thomann Andreas, Buckley Dennis L., So Ernest C., Lang Steffen, Crews Craig M., Ciulli Alessio. . Dissecting Fragment-Based Lead Discovery at the von Hippel-Lindau Protein:Hypoxia Inducible Factor 1α Protein-Protein Interface Chemistry & Biology. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 2.96 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 323.18 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP -0.35
TPSA 95.67
RB 5
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
10.1016/j.chembiol.2012.08.015 21 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 2.96
Ta Structure Name Drugbank ID
0.5000 Rotigaptide DB13067
0.4690 NRX-1074 DB11784
0.4672 Rapastinel DB11801
0.4503 BIO-11006 DB14886
0.4453 BPC-157 DB11882
0.4444 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.4437 Skf 107457 DB04191
0.4437 Soblidotin DB12677
0.4423 Bradykinin DB12126
0.4385 N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline DB02855
0.4365 N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane DB04126
0.4341 Glypromate DB05633
0.4341 Trofinetide DB06045
0.4328 Davunetide DB12613
0.4312 Carfilzomib DB08889