iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2277

Identifiers

  • Canonical SMILES: 
    CCOc1ccc2nc(N)sc2c1
  • IUPAC name: 
    6-ethoxy-1,3-benzothiazol-2-amine
  • InChi: 
    InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
  • InChiKey: 
    KOYJWFGMEBETBU-UHFFFAOYSA-N

External links


7192
CHEMBL565755

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. CF6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.37 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 194.05 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 2.17
TPSA 48.14
RB 2
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 CF6
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.37
Ta Structure Name Drugbank ID
0.8427 Riluzole DB00740
0.8163 Dimazole DB13858
0.6897 Tioxidazole DB11472
0.6087 Ethoxzolamide DB00311
0.6016 Troriluzole DB15079
0.5326 2-mercaptobenzothiazole DB11496
0.5210 Pittsburgh Compound B DB15161
0.5044 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE DB08765
0.4662 Flutemetamol (18F) DB09151
0.4662 Flutemetamol DB15058
0.4627 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM DB08615
0.4365 Morpholinylmercaptobenzothiazole DB14202
0.4174 2,2'-Dibenzothiazyl disulfide DB14201
0.4173 Tricyclazole DB02891
0.4146 Thiohexam DB14200