iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1887

Identifiers

  • Canonical SMILES: 
    CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cc(C)no1
  • IUPAC name: 
    (2S,4R)-4-hydroxy-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C12H17N3O4/c1-7-3-9(19-14-7)5-11(17)15-6-8(16)4-10(15)12(18)13-2/h3,8,10,16H,4-6H2,1-2H3,(H,13,18)/t8-,10+/m1/s1
  • InChiKey: 
    RKIBNEDMQYMQFM-SCZZXKLOSA-N

External links


57381962
CHEMBL3108879
QD0

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. 15

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VHL / HIF1α 3.62 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 267.12 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP -1.97
TPSA 95.67
RB 3
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 15 VHL
P40337 		ELOB
Q15370 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 3.62
10.1016/j.chembiol.2012.08.015 15 VHL
P40337 		ELOB
Q15370 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 3.18
Ta Structure Name Drugbank ID
0.5000 Rotigaptide DB13067
0.4690 NRX-1074 DB11784
0.4672 Rapastinel DB11801
0.4503 BIO-11006 DB14886
0.4453 BPC-157 DB11882
0.4444 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.4437 Skf 107457 DB04191
0.4437 Soblidotin DB12677
0.4423 Bradykinin DB12126
0.4385 N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline DB02855
0.4365 N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane DB04126
0.4341 Glypromate DB05633
0.4341 Trofinetide DB06045
0.4328 Davunetide DB12613
0.4312 Carfilzomib DB08889