iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2274

Identifiers

  • Canonical SMILES: 
    CCn1c(N)nc2ccccc12
  • IUPAC name: 
    1-ethyl-1H-1,3-benzodiazol-2-amine
  • InChi: 
    InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)
  • InChiKey: 
    AQOCOHSUICOLQL-UHFFFAOYSA-N

External links


595193
CHEMBL464157
TEK

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. CF16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 2.14 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 161.10 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 1.70
TPSA 45.09
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 CF16
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 2.14
Ta Structure Name Drugbank ID
0.6000 Imiquimod DB00724
0.5490 Benzimidazole DB02962
0.5469 2-Amino-1H-benzimidazol-5-ol DB03729
0.5426 Lerisetron DB12964
0.5333 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE DB07862
0.5185 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE DB07972
0.5106 Sotirimod DB05680
0.5077 2,4,6-Triaminoquinazoline DB02532
0.5050 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE DB04721
0.5000 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one DB07452
0.5000 Chlormidazole DB13611
0.5000 Emedastine DB01084
0.4918 5-methylbenzimidazole DB03177
0.4868 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE DB07012
0.4865 Carbendazim DB13009