iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2275

Identifiers

  • Canonical SMILES: 
    CN(C)CCn1c(N)nc2ccccc12
  • IUPAC name: 
    1-[2-(dimethylamino)ethyl]-1H-1,3-benzodiazol-2-amine
  • InChi: 
    InChI=1S/C11H16N4/c1-14(2)7-8-15-10-6-4-3-5-9(10)13-11(15)12/h3-6H,7-8H2,1-2H3,(H2,12,13)
  • InChiKey: 
    ZILUPJDRTVRYTK-UHFFFAOYSA-N

External links


745066
CHEMBL1876240

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. CF18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Pygo PHD / H3 1.83 colorectal cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 204.14 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 1.36
TPSA 49.53
RB 3
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 CF18
H31
P68431 		Biochemical assay NMR chemical-shift perturbation pKd (dissociation constant, -log10) 1.83
Ta Structure Name Drugbank ID
0.6214 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE DB04721
0.5421 Flibanserin DB04908
0.5238 Lerisetron DB12964
0.5098 Domperidone DB01184
0.5053 Imiquimod DB00724
0.5000 Emedastine DB01084
0.4898 NB-001 DB12716
0.4870 Tecastemizole DB06457
0.4773 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE DB07862
0.4771 Oxatomide DB12877
0.4758 Sumanirole DB06477
0.4711 AZD-1386 DB15333
0.4679 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One DB02391
0.4583 Nimorazole DB12172
0.4561 Pimozide DB01100