iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2308

Identifiers

  • Canonical SMILES: 
    NCC(=O)N1CCc2sccc2C1
  • IUPAC name: 
    2-amino-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one
  • InChi: 
    InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2
  • InChiKey: 
    NRRHFNCSXNXKHA-UHFFFAOYSA-N

External links


16770323
DEW

External search

Bibliography (1)

Publication Name
Amato Anastasia, Lucas Xavier, Bortoluzzi Alessio, Wright David, Ciulli Alessio. . Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach ACS Chemical Biology. Fr19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BAZ2-like PHD / H3 2.03 prostate cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 196.07 g/mol
HBA 3
HBD 2
HBA + HBD 5
AlogP 0.17
TPSA 47.95
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/acschembio.7b01093 Fr19 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2B PHD pKd (dissociation constant, -log10) 2.03
Ta Structure Name Drugbank ID
0.6949 Ticlopidine DB00208
0.5822 Clopidogrel DB00758
0.4776 (1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid DB08552
0.4706 Icatibant DB06196
0.4621 (R)-Praziquantel DB11749
0.4621 Praziquantel DB01058
0.4508 Prasugrel DB06209
0.4286 Thienylfentanyl DB09180
0.4286 3-Methylthiofentanyl DB01439
0.4221 3-{(R)-(Dihydroxyboryl)[(2-thienylacetyl)amino]methyl}benzoic acid DB08551
0.4221 GLPG-0974 DB15406
0.4130 ��-methylthiofentanyl DB01470
0.4114 Semagacestat DB12463
0.4067 Quinaprilat DB14217
0.4065 N-2-Thiophen-2-Yl-Acetamide Boronic Acid DB02094