iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1942

Identifiers

  • Canonical SMILES: 
    Brc1cccc(c1)-c1cnc2ccccc2c1
  • IUPAC name: 
    3-(3-bromophenyl)quinoline
  • InChi: 
    InChI=1S/C15H10BrN/c16-14-6-3-5-11(9-14)13-8-12-4-1-2-7-15(12)17-10-13/h1-10H
  • InChiKey: 
    IZZKXRUCFMLTKZ-UHFFFAOYSA-N

External links


19889421
CHEMBL397092

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Survivin dimer 5.00 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 283.00 g/mol
HBA 1
HBD 0
HBA + HBD 1
AlogP 4.55
TPSA 12.89
RB 1
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 5 BIRC5
O15392
Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 5.00
Ta Structure Name Drugbank ID
0.7246 9-(4-Hydroxyphenyl)-2,7-Phenanthroline DB03623
0.5333 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid DB08191
0.5333 Flortaucipir F-18 DB14914
0.5333 Flortaucipir DB15033
0.5000 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine DB08144
0.4950 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837
0.4810 Tilbroquinol DB13222
0.4752 CRA_9076 DB04215
0.4554 N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE DB07284
0.4493 4,7-Dimethyl-[1,10]Phenanthroline DB02586
0.4432 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE DB06923
0.4384 Indole-3-carbinol DB12881
0.4382 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE DB08184
0.4381 2,3-diphenyl-1H-indole-7-carboxylic acid DB08709
0.4333 3-Methylpyridine DB01996