iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2306

Identifiers

  • Canonical SMILES: 
    Nc1nc2ccc(cc2s1)S(N)(=O)=O
  • IUPAC name: 
    2-amino-1,3-benzothiazole-6-sulfonamide
  • InChi: 
    InChI=1S/C7H7N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H2,8,10)(H2,9,11,12)
  • InChiKey: 
    CGJUKQLMOOVGOC-UHFFFAOYSA-N

External links


734502
CHEMBL3410012

External search

Bibliography (1)

Publication Name
Amato Anastasia, Lucas Xavier, Bortoluzzi Alessio, Wright David, Ciulli Alessio. . Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach ACS Chemical Biology. Fr8

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BAZ2-like PHD / H3 3.22 prostate cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 229.00 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 0.57
TPSA 99.07
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acschembio.7b01093 Fr8 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2B PHD pKd (dissociation constant, -log10) 2.36
10.1021/acschembio.7b01093 Fr8 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay AlphaLISA BAZ2A PHD pIC50 (half maximal inhibitory concentration, -log10) 3.22
Ta Structure Name Drugbank ID
0.5044 Riluzole DB00740
0.4828 Sulfathiazole DB06147
0.4706 2-mercaptobenzothiazole DB11496
0.4560 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE DB08765
0.4540 Lanifibranor DB14801
0.4496 Dimazole DB13858
0.4296 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide DB08083
0.4242 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid DB03132
0.4186 Thiohexam DB14200
0.4161 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE DB08673
0.4161 Ethoxzolamide DB00311
0.3984 2,2'-Dibenzothiazyl disulfide DB14201
0.3973 TMC-310911 DB15623
0.3946 Tioxidazole DB11472
0.3896 Troriluzole DB15079