iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2309

Identifiers

  • Canonical SMILES: 
    NC(=O)NCC(=O)NCc1csc2ccccc12
  • IUPAC name: 
    N-[(1-benzothiophen-3-yl)methyl]-2-(carbamoylamino)acetamide
  • InChi: 
    InChI=1S/C12H13N3O2S/c13-12(17)15-6-11(16)14-5-8-7-18-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,14,16)(H3,13,15,17)
  • InChiKey: 
    HAVSKPTVGCVYLJ-UHFFFAOYSA-N

External links


127266493

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. Fr18

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BAZ2-like PHD / H3 2.64 prostate cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 263.07 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 0.36
TPSA 84.22
RB 4
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acschembio.7b01093 Fr18 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2A PHD pKd (dissociation constant, -log10) 2.05
10.1021/acschembio.7b01093 Fr18 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2B PHD pKd (dissociation constant, -log10) 2.64
Ta Structure Name Drugbank ID
0.6240 GLPG-0974 DB15406
0.4464 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide DB06845
0.4464 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide DB06878
0.4464 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide DB06911
0.4464 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06947
0.4464 D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06996
0.4414 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide DB06868
0.4414 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06929
0.4414 N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide DB06936
0.4397 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide DB07190
0.4397 Thalidomide DB01041
0.4386 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide DB06850
0.4386 N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06858
0.4386 Proglumide DB13431
0.4375 Ethotoin DB00754