iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1671

Identifiers

  • Common name: NPD199
  • Canonical SMILES: 
    Oc1cc(OCc2ccccc2)ccc1C(=O)NCc1cccc(c1)N(=O)=O
  • IUPAC name: 
    4-(benzyloxy)-2-hydroxy-N-[(3-nitrophenyl)methyl]benzamide
  • InChi: 
    InChI=1S/C21H18N2O5/c24-20-12-18(28-14-15-5-2-1-3-6-15)9-10-19(20)21(25)22-13-16-7-4-8-17(11-16)23(26)27/h1-12,24H,13-14H2,(H,22,25)
  • InChiKey: 
    BMGQFBABFVSNBK-UHFFFAOYSA-N

External links


71453834
CHEMBL2180478

External search

Bibliography (1)

Publication Name
Hu G, Li X, Zhang X, Li Y, Ma L, Yang LM, Liu G, Li W, Huang J, Shen X, Hu L, Zheng YT, Tang Y. . Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays. Journal of medicinal chemistry. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.42 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 378.12 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 4.63
TPSA 104.38
RB 7
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
23046280 13 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.42
Ta Structure Name Drugbank ID
0.5565 Picotamide DB13327
0.5538 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID DB07030
0.5321 Trimethobenzamide DB00662
0.5179 Clefamide DB13512
0.5093 Itopride DB04924
0.5044 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4954 Aminaphthone DB13039
0.4948 Tucaresol DB13027
0.4865 Priralfinamide DB06649
0.4865 Safinamide DB06654
0.4804 Phenyl aminosalicylate DB06807
0.4800 Etamivan DB08989
0.4766 Aniracetam DB04599
0.4746 Bromopride DB09018
0.4685 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid DB04044