iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1996

Identifiers

  • Common name: Pyrrolidone1
  • Canonical SMILES: 
    OC(=O)c1cc(ccc1O)N1[C@H](C(C(=O)c2ccccc2)=C(O)C1=O)c1ccc(cc1)N(=O)=O
  • IUPAC name: 
    5-[(2S)-3-benzoyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-hydroxybenzoic acid
  • InChi: 
    InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/t20-/m0/s1
  • InChiKey: 
    SHWIONPIUOUFNT-FQEVSTJZSA-N

External links


CHEMBL1236913
YR1

External search

Bibliography (1)

Publication Name
Rose Rolf, Erdmann Silke, Bovens Stefanie, Wolf Alexander, Rose Micheline, Hennig Sven, Waldmann Herbert, Ottmann Christian. . Identification and Structure of Small-Molecule Stabilizers of 14-3-3 Protein-Protein Interactions Angewandte Chemie International Edition. Pyrrolidone1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
14-3-3 / PMA2 4.10 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 460.09 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 3.85
TPSA 163.79
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
10.1002/anie.200907203 Pyrrolidone1

Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 4.10
Ta Structure Name Drugbank ID
0.4721 Ezetimibe DB00973
0.4589 Avacopan DB15011
0.4510 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one DB08747
0.4410 Bentiromide DB00522
0.4375 Tolvaptan DB06212
0.4366 Fexaramine DB02545
0.4350 Delparantag DB12955
0.4312 Omadacycline DB12455
0.4242 Pagoclone DB04903
0.4206 Paquinimod DB13118
0.4192 TP-271 DB15040
0.4126 OPC-51803 DB05838
0.4118 Eravacycline DB12329
0.4112 Platensimycin DB08407
0.4101 Repaglinide DB00912