iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1938

Identifiers

  • Canonical SMILES: 
    Oc1ccc(Br)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1
  • IUPAC name: 
    6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)
  • InChiKey: 
    SVSYJTYGPLVUOZ-UHFFFAOYSA-N

External links


1235170
CHEMBL391586
VRV
DB08705

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. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.30 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 366.00 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.11
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 3 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 1 BIRC5
O15392
Biochemical assay ASMS pKd (dissociation constant, -log10) 5.30
10.1016/j.bmcl.2007.03.042 1 BIRC5
O15392
Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 5.30
10.1016/j.bmcl.2007.03.042 1 BIRC5
O15392
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 5.24
Ta Structure Name Drugbank ID
1.0000 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE DB08705
0.5396 Milrinone DB00235
0.5000 CRA_9076 DB04215
0.4520 Perampanel DB08883
0.4371 CRA_9678 DB04563
0.4336 CRA_8696 DB03159
0.4204 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE DB07075
0.4194 [5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid DB08232
0.4167 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE DB07025
0.4156 2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-1,3-benzodiazole-5-carboximidamide DB01725
0.4155 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine DB02463
0.4121 Voxelotor DB14975
0.4110 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline DB03921
0.4103 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA DB07247
0.4064 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709