iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1250

Identifiers

  • Canonical SMILES: 
    Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
  • IUPAC name: 
    2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
  • InChi: 
    InChI=1S/C24H21N3/c25-22-10-4-1-7-16(22)13-19(20-14-26-23-11-5-2-8-17(20)23)21-15-27-24-12-6-3-9-18(21)24/h1-12,14-15,19,26-27H,13,25H2
  • InChiKey: 
    GDGIXKWOJJMLNP-UHFFFAOYSA-N

External links


236191
CHEMBL4787881
206135

External search

Bibliography (1)

Publication Name
Bowman AL, Nikolovska-Coleska Z, Zhong H, Wang S, Carlson HA. . Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models. Journal of the American Chemical Society. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 351.17 g/mol
HBA 3
HBD 4
HBA + HBD 7
AlogP 5.30
TPSA 57.60
RB 4
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
17902662 3 MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.00
Ta Structure Name Drugbank ID
0.7826 3,3'-diindolylmethane DB11875
0.7746 Inhibitor of P38 Kinase DB01953
0.6974 Indopan DB01446
0.6667 Indolepropionic acid DB02758
0.6625 Etryptamine DB01546
0.6437 Tryptophanamide DB04537
0.6386 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236
0.6118 3-Indolebutyric Acid DB02740
0.6111 D-Tryptophan DB03225
0.6111 Tryptophan DB00150
0.6067 3-(INDOL-3-YL) LACTATE DB07060
0.6053 Tryptamine DB08653
0.5955 Indalpine DB08953
0.5889 Indole-3-Propanol Phosphate DB03171
0.5870 Imino-Tryptophan DB02988