iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1898

Identifiers

  • Canonical SMILES: 
    Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2ccccc2)on1
  • IUPAC name: 
    (2S,4R)-N-({[1,1'-biphenyl]-4-yl}methyl)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C24H25N3O4/c1-16-11-21(31-26-16)13-23(29)27-15-20(28)12-22(27)24(30)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22,28H,12-15H2,1H3,(H,25,30)/t20-,22+/m1/s1
  • InChiKey: 
    NRELVQVYPBFBDC-IRLDBZIGSA-N

External links


57519703
TR0

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 4.56 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.18 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.40
TPSA 95.67
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 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 2 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.56
Ta Structure Name Drugbank ID
0.5298 AGG-523 DB15460
0.5109 Arylomycin A2 DB01934
0.4921 Micafungin DB01141
0.4881 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE DB07231
0.4850 Aminocandin DB05128
0.4842 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4821 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07088
0.4819 Rotigaptide DB13067
0.4778 RU82197 DB03268
0.4765 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07091
0.4755 Anidulafungin DB00362
0.4671 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06929
0.4671 N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide DB06936
0.4645 Asimadoline DB05104
0.4634 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide DB07005