iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1899

Identifiers

  • Canonical SMILES: 
    Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2cccnc2)on1
  • IUPAC name: 
    (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-{[4-(pyridin-3-yl)phenyl]methyl}pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C23H24N4O4/c1-15-9-20(31-26-15)11-22(29)27-14-19(28)10-21(27)23(30)25-12-16-4-6-17(7-5-16)18-3-2-8-24-13-18/h2-9,13,19,21,28H,10-12,14H2,1H3,(H,25,30)/t19-,21+/m1/s1
  • InChiKey: 
    DVDQPUMVGPRXPB-CTNGQTDRSA-N

External links


72734413

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. 25

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 4.83 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 420.18 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 0.19
TPSA 108.56
RB 6
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 2 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 25 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 4.83
10.1016/j.chembiol.2012.08.015 25 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.69
Ta Structure Name Drugbank ID
0.4800 Arylomycin A2 DB01934
0.4785 AGG-523 DB15460
0.4749 Epelsiban DB11934
0.4732 Pasireotide DB06663
0.4719 Birinapant DB11782
0.4689 Indinavir DB00224
0.4627 Murepavadin DB14777
0.4600 BQ-123 DB12054
0.4593 Micafungin DB01141
0.4567 Teverelix DB05624
0.4550 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID DB08251
0.4527 Somatoprim DB12777
0.4524 Acyline DB11906
0.4523 LY-3039478 DB12050
0.4493 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612