iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2273

Identifiers

  • Canonical SMILES: 
    COc1ccc2nc(N)sc2c1
  • IUPAC name: 
    6-methoxy-1,3-benzothiazol-2-amine
  • InChi: 
    InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
  • InChiKey: 
    KZHGPDSVHSDCMX-UHFFFAOYSA-N

External links


15630
CHEMBL97797
94W

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. CF4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.60 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 180.04 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 1.81
TPSA 48.14
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/cb500585s CF4
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.60
Ta Structure Name Drugbank ID
0.8929 Riluzole DB00740
0.7653 Dimazole DB13858
0.6466 Tioxidazole DB11472
0.6000 Troriluzole DB15079
0.5652 Ethoxzolamide DB00311
0.5632 2-mercaptobenzothiazole DB11496
0.5273 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE DB08765
0.5172 Pittsburgh Compound B DB15161
0.4615 Flutemetamol (18F) DB09151
0.4615 Flutemetamol DB15058
0.4580 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM DB08615
0.4364 2,2'-Dibenzothiazyl disulfide DB14201
0.4309 Morpholinylmercaptobenzothiazole DB14202
0.4202 Thiohexam DB14200
0.4113 Tricyclazole DB02891