iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1991

Identifiers

  • Common name: 1,8-ANS
  • Canonical SMILES: 
    [O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
  • IUPAC name: 
    8-(phenylamino)naphthalene-1-sulfonate
  • InChi: 
    InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1
  • InChiKey: 
    FWEOQOXTVHGIFQ-UHFFFAOYSA-M

External links


1549065
2AN

External search

Bibliography (1)

Publication Name
Lima Luis Mauricio T.R., Silva Vivian de Almeida, Palmieri Leonardo de Castro, Oliveira Maria Clara B.R., Foguel Débora, Polikarpov Igor. . Identification of a novel ligand binding motif in the transthyretin channel Bioorganic & Medicinal Chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
TTR 5.37 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 298.05 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 2.11
TPSA 69.23
RB 3
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.bmc.2009.11.025 1 TTHY
P02766
Biochemical assay Fluorescence Polarization WT TTR pKd (dissociation constant, -log10) 5.37
10.1016/j.bmc.2009.11.025 1 TTHY
P02766
Biochemical assay Fluorescence Polarization V30M TTR pKd (dissociation constant, -log10) 5.28
10.1016/j.bmc.2009.11.025 1 TTHY
P02766
Biochemical assay Fluorescence Polarization T119M TTR pKd (dissociation constant, -log10) 5.35
Ta Structure Name Drugbank ID
1.0000 8-anilinonaphthalene-1-sulfonic acid DB04474
0.7600 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID DB07684
0.7170 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID) DB07376
0.6600 5-aminonaphthalene-2-sulfonic acid DB08238
0.6346 1-Naphthylamine-5-sulfonic acid DB07176
0.5510 Naphthalene-2,6-disulfonic acid DB04640
0.5510 2-Naphthalenesulfonic acid DB08254
0.5167 Dansylamide DB02866
0.5102 Benzenesulfinic acid DB03848
0.4821 Naphthalene Trisulfonate DB04409
0.4737 Phenolsulfonic acid DB14739
0.4595 Sulfoxone DB01145
0.4483 p-Toluenesulfonic acid DB03120
0.4426 Dobesilic acid DB13529
0.4407 Para-Mercury-Benzenesulfonic Acid DB02983