iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1893

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1
  • IUPAC name: 
    methyl 4-({[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]formamido}methyl)benzoate
  • InChi: 
    InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1
  • InChiKey: 
    HMFSOBWOOWBCBL-WBVHZDCISA-N

External links


57382396
ZTD

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 4.06 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.16 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP -0.24
TPSA 121.97
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 1 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 4.02
10.1016/j.chembiol.2012.08.015 1 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.06
Ta Structure Name Drugbank ID
0.5086 AGG-523 DB15460
0.4908 N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide DB03702
0.4903 Micafungin DB01141
0.4856 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE DB07231
0.4848 Danegaptide DB11821
0.4837 RU82197 DB03268
0.4829 Pasireotide DB06663
0.4816 (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER DB04595
0.4798 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07088
0.4767 Dexloxiglumide DB04856
0.4767 IMG-7289 DB15126
0.4743 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide DB07091
0.4737 Anidulafungin DB00362
0.4732 N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] DB03803
0.4686 Aminocandin DB05128