iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2276

Identifiers

  • Canonical SMILES: 
    Nc1nc2ccccc2s1
  • IUPAC name: 
    1,3-benzothiazol-2-amine
  • InChi: 
    InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
  • InChiKey: 
    UHGULLIUJBCTEF-UHFFFAOYSA-N

External links


8706
CHEMBL329785
01U

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. CF3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.34 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 150.03 g/mol
HBA 2
HBD 2
HBA + HBD 4
AlogP 1.97
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 CF3
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.34
Ta Structure Name Drugbank ID
0.6857 2-mercaptobenzothiazole DB11496
0.6786 Riluzole DB00740
0.5816 Dimazole DB13858
0.5217 2,2'-Dibenzothiazyl disulfide DB14201
0.4914 Tioxidazole DB11472
0.4804 Thiohexam DB14200
0.4706 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE DB08765
0.4630 Pittsburgh Compound B DB15161
0.4579 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid DB03132
0.4560 Troriluzole DB15079
0.4537 Tricyclazole DB02891
0.4504 Snubh-nm-333 F-18 DB15457
0.4495 Morpholinylmercaptobenzothiazole DB14202
0.4286 Talarozole DB13083
0.4210 Ethoxzolamide DB00311