iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1387

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CN(CCN1C(=O)C(=O)c1cc2ccccc2[nH]1)C(=O)c1ccccc1
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-indol-2-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H21N3O3/c1-15-14-24(21(27)16-7-3-2-4-8-16)11-12-25(15)22(28)20(26)19-13-17-9-5-6-10-18(17)23-19/h2-10,13,15,23H,11-12,14H2,1H3/t15-/m1/s1
  • InChiKey: 
    SGBHMXGRFPBWCM-OAHLLOKOSA-N

External links


6481396
CHEMBL573941
4981936

External search

Bibliography (1)

Publication Name
Caporuscio F, Tafi A, González E, Manetti F, Esté JA, Botta M. . A dynamic target-based pharmacophoric model mapping the CD4 binding site on HIV-1 gp120 to identify new inhibitors of gp120-CD4 protein-protein interactions. Bioorganic & medicinal chemistry letters. 155

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.62 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 375.16 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.49
TPSA 73.48
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19783140 155 ENV
P04578
Cellular assay HIV-induced cell death pKd (dissociation constant, -log10) 7.62
Ta Structure Name Drugbank ID
0.6250 LY-517717 DB05713
0.5878 N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide DB02140
0.5724 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5639 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE DB07389
0.5443 CP-320626 DB03383
0.5366 Dirlotapide DB11399
0.5328 Pruvanserin DB13094
0.5223 Talmapimod DB05412
0.5181 Telinavir DB12178
0.5175 Bentiromide DB00522
0.5172 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5120 Saquinavir DB01232
0.5038 Genz-10850 DB04289
0.5000 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5000 Mebhydrolin DB13808