iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1892

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cccnc2)cc1
  • IUPAC name: 
    methyl 4-({[(2S,4R)-4-hydroxy-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl]formamido}methyl)benzoate
  • InChi: 
    InChI=1S/C21H23N3O5/c1-29-21(28)16-6-4-14(5-7-16)12-23-20(27)18-10-17(25)13-24(18)19(26)9-15-3-2-8-22-11-15/h2-8,11,17-18,25H,9-10,12-13H2,1H3,(H,23,27)/t17-,18+/m1/s1
  • InChiKey: 
    XQDGZZLLOQRQIG-MSOLQXFVSA-N

External links


168317733

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 3.24 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 397.16 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 0.13
TPSA 108.83
RB 7
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 20 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 3.18
10.1016/j.chembiol.2012.08.015 20 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 3.24
Ta Structure Name Drugbank ID
0.6269 Pasireotide DB06663
0.6111 BQ-123 DB12054
0.6044 Epelsiban DB11934
0.6037 Murepavadin DB14777
0.5930 Acyline DB11906
0.5915 Somatoprim DB12777
0.5878 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5860 Gramicidin D DB00027
0.5849 Oglufanide DB05779
0.5814 Teverelix DB05624
0.5810 Nerofe DB14786
0.5775 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5746 Tifuvirtide DB05413
0.5739 Cetrorelix DB00050
0.5652 Edratide DB15272