iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1895

Identifiers

  • Canonical SMILES: 
    Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2cccnc2)on1
  • IUPAC name: 
    (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[(pyridin-3-yl)methyl]pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C17H20N4O4/c1-11-5-14(25-20-11)7-16(23)21-10-13(22)6-15(21)17(24)19-9-12-3-2-4-18-8-12/h2-5,8,13,15,22H,6-7,9-10H2,1H3,(H,19,24)/t13-,15+/m1/s1
  • InChiKey: 
    SFCHWXVGACXSRN-HIFRSBDPSA-N

External links


89701841

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 3.36 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 344.15 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP -1.46
TPSA 108.56
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 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 22 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 3.36
10.1016/j.chembiol.2012.08.015 22 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 3.34
Ta Structure Name Drugbank ID
0.5051 Indinavir DB00224
0.5024 Epelsiban DB11934
0.4757 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.4599 DCFPyL F-18 DB14805
0.4583 BQ-123 DB12054
0.4550 Teverelix DB05624
0.4538 Pasireotide DB06663
0.4536 Murepavadin DB14777
0.4505 Acyline DB11906
0.4455 CP-320626 DB03383
0.4439 Cetrorelix DB00050
0.4433 Somatoprim DB12777
0.4408 Tifuvirtide DB05413
0.4396 Abarelix DB00106
0.4381 Nerofe DB14786