iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2398

Identifiers

  • Common name: UNC2170
  • Canonical SMILES: 
    CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
  • IUPAC name: 
    3-bromo-N-[3-(tert-butylamino)propyl]benzamide
  • InChi: 
    InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
  • InChiKey: 
    XUFUVCIZFNREBI-UHFFFAOYSA-N

External links


78673861
CHEMBL4172977
3OO

External search

Bibliography (1)

Publication Name
Perfetti Michael T., Baughman Brandi M., Dickson Bradley M., Mu Yunxiang, Cui Gaofeng, Mader Pavel, Dong Aiping, Norris Jacqueline L., Rothbart Scott B., Strahl Brian D., Brown Peter J., Janzen William P., Arrowsmith Cheryl H., Mer Georges, McBride Kevin M., James Lindsey I., Frye Stephen V.. . Identification of a Fragment-like Small Molecule Ligand for the Methyl-lysine Binding Protein, 53BP1 ACS Chemical Biology. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 1

Targets

PPI family Best activity Diseases MMoA
53BP1 / H4 4.66 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 312.08 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 2.57
TPSA 45.71
RB 6
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 3 0 0 1
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/cb500956g 1 TP53B
Q12888 		TP53B
Q12888 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.54
10.1021/cb500956g 1 TP53B
Q12888 		TP53B
Q12888 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 4.66
10.1021/cb500956g 1 TP53B
Q12888 		TP53B
Q12888 		Biochemical assay pull down pIC50 (half maximal inhibitory concentration, -log10) 4.52
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
10.1021/cb500956g 1 Cell death HEK293T 0.001 no
Ta Structure Name Drugbank ID
0.6667 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.5694 Bunaftine DB13652
0.5645 Diethyltoluamide DB11282
0.5593 Bretylium DB01158
0.5526 N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide DB07734
0.5325 3-(Benzoylamino)-L-Alanine DB03992
0.5303 Plerixafor DB06809
0.5294 Beclamide DB09011
0.5287 9-amino-n-[3-(dimethylamino)propyl]acridine-4-carboxamide DB02842
0.5217 Procarbazine DB01168
0.5211 N-BENZOYL-D-ALANINE DB08508
0.5190 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5181 Benzylfentanyl DB09182
0.5168 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07316
0.5139 CP1-1189 DB12311