iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1945

Identifiers

  • Canonical SMILES: 
    Oc1ccccc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1
  • IUPAC name: 
    6-(2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C18H12N2O2/c19-11-15-14(12-6-2-1-3-7-12)10-16(20-18(15)22)13-8-4-5-9-17(13)21/h1-10,21H,(H,20,22)
  • InChiKey: 
    LLBAPJVAKZDUIA-UHFFFAOYSA-N

External links


23770859
CHEMBL441913
VRV

External search

Bibliography (1)

Publication Name
Wendt Michael D., Sun Chaohong, Kunzer Aaron, Sauer Daryl, Sarris Kathy, Hoff Ethan, Yu Liping, Nettesheim David G., Chen Jun, Jin Sha, Comess Kenneth M., Fan Yihong, Anderson Steven N., Isaac Binumol, Olejniczak Edward T., Hajduk Philip J., Rosenberg Saul H., Elmore Steven W.. . Discovery of a novel small molecule binding site of human survivin Bioorganic & Medicinal Chemistry Letters. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 4.12 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 288.09 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 2.34
TPSA 70.32
RB 2
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
10.1016/j.bmcl.2007.03.042 8 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.12
Ta Structure Name Drugbank ID
0.8898 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.6000 Milrinone DB00235
0.4817 Perampanel DB08883
0.4580 CRA_8696 DB03159
0.4468 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4406 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4385 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.4384 Brequinar Analog DB03480
0.4366 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide DB01725
0.4359 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4354 Brequinar DB03523
0.4305 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline DB03921
0.4296 Oxycinchophen DB13596
0.4286 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4237 Abametapir DB11932