iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1900

Identifiers

  • Canonical SMILES: 
    Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2ocnc2C)on1
  • IUPAC name: 
    (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-{[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C22H24N4O5/c1-13-7-18(31-25-13)9-20(28)26-11-17(27)8-19(26)22(29)23-10-15-3-5-16(6-4-15)21-14(2)24-12-30-21/h3-7,12,17,19,27H,8-11H2,1-2H3,(H,23,29)/t17-,19+/m1/s1
  • InChiKey: 
    ATLFUVSBWFVMCI-MJGOQNOKSA-N

External links


71608568

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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 5.44 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 424.17 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP -0.60
TPSA 121.70
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 26 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.13
10.1016/j.chembiol.2012.08.015 26 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.44
Ta Structure Name Drugbank ID
0.4539 Micafungin DB01141
0.4275 Pasireotide DB06663
0.4265 AGG-523 DB15460
0.4247 Arylomycin A2 DB01934
0.4240 Birinapant DB11782
0.4184 Epelsiban DB11934
0.4151 RU82197 DB03268
0.4135 Anidulafungin DB00362
0.4115 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.4107 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4099 RU85053 DB03712
0.4085 Aminocandin DB05128
0.4054 IMG-7289 DB15126
0.4027 Murepavadin DB14777
0.4010 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07088