iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1885

Identifiers

  • Canonical SMILES: 
    Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2cnco2)on1
  • IUPAC name: 
    (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-{[4-(1,3-oxazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C21H22N4O5/c1-13-6-17(30-24-13)8-20(27)25-11-16(26)7-18(25)21(28)23-9-14-2-4-15(5-3-14)19-10-22-12-29-19/h2-6,10,12,16,18,26H,7-9,11H2,1H3,(H,23,28)/t16-,18+/m1/s1
  • InChiKey: 
    HFCLIEBJTGJKSV-AEFFLSMTSA-N

External links


56684144
CHEMBL3108881
L8B

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. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 5.27 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 410.16 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP -0.73
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 3 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.27
10.1016/j.chembiol.2012.08.015 3 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.90
Ta Structure Name Drugbank ID
0.4565 Micafungin DB01141
0.4439 AGG-523 DB15460
0.4353 Pasireotide DB06663
0.4340 Arylomycin A2 DB01934
0.4280 Anidulafungin DB00362
0.4259 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4244 RU82197 DB03268
0.4229 Aminocandin DB05128
0.4208 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.4186 RU85053 DB03712
0.4175 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07088
0.4167 Rotigaptide DB13067
0.4154 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE DB07231
0.4146 Birinapant DB11782
0.4145 Epelsiban DB11934