iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2272

Identifiers

  • Canonical SMILES: 
    Nc1nc2ccc(F)cc2s1
  • IUPAC name: 
    6-fluoro-1,3-benzothiazol-2-amine
  • InChi: 
    InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
  • InChiKey: 
    CJLUXPZQUXVJNF-UHFFFAOYSA-N

External links


319954
CHEMBL98406
3H7

External search

Bibliography (1)

Publication Name
Miller Thomas C. R., Rutherford Trevor J., Birchall Kristian, Chugh Jasveen, Fiedler Marc, Bienz Mariann. . Competitive Binding of a Benzimidazole to the Histone-Binding Pocket of the Pygo PHD Finger ACS Chemical Biology. CF1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.51 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 168.02 g/mol
HBA 2
HBD 2
HBA + HBD 4
AlogP 2.11
TPSA 38.91
RB 0
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
10.1021/cb500585s CF1
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.51
Ta Structure Name Drugbank ID
0.6146 Riluzole DB00740
0.5714 2-mercaptobenzothiazole DB11496
0.5625 Snubh-nm-333 F-18 DB15457
0.5364 Dimazole DB13858
0.4528 2,2'-Dibenzothiazyl disulfide DB14201
0.4419 Flutemetamol (18F) DB09151
0.4419 Flutemetamol DB15058
0.4412 Troriluzole DB15079
0.4385 Tioxidazole DB11472
0.4224 Thiohexam DB14200
0.4138 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE DB08765
0.4132 Tricyclazole DB02891
0.4098 Morpholinylmercaptobenzothiazole DB14202
0.4098 Pittsburgh Compound B DB15161
0.4050 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid DB03132