iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1674

Identifiers

  • Common name: NPD278
  • Canonical SMILES: 
    COc1cc(C[C@@H](NC(=O)CCCC[C@@H]2CC(C)(C)C[C@H]3[C@H]2CC[C@]2(C)C3=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]23C)C(O)=O)cc(OC)c1
  • IUPAC name: 
    2-{5-[(4R,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-4-yl]pentanamido}-3-(3,5-dimethoxyphenyl)propanoic acid
  • InChi: 
    InChI=1S/C45H69NO6/c1-41(2)26-29(12-10-11-13-39(48)46-35(40(49)50)24-28-22-30(51-8)25-31(23-28)52-9)32-16-20-44(6)34(33(32)27-41)14-15-37-43(5)19-18-38(47)42(3,4)36(43)17-21-45(37,44)7/h14,22-23,25,29,32-33,35-38,47H,10-13,15-21,24,26-27H2,1-9H3,(H,46,48)(H,49,50)/t29-,32+,33+,35-,36+,37+,38+,43+,44-,45-/m1/s1
  • InChiKey: 
    XSJXQKVZYNLQLQ-GMFIZRRESA-N

External links


168317517

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.90 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 719.51 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 8.65
TPSA 105.09
RB 11
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 20 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.90
Ta Structure Name Drugbank ID
0.7064 N-DODECANOYL-L-TYROSINE DB08275
0.6916 Nateglinide DB00731
0.6124 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid DB07679
0.6036 Embutramide DB01487
0.5859 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505
0.5820 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5780 N-acetyltyrosine DB11102
0.5726 DADLE DB08856
0.5613 Moexiprilat DB14210
0.5590 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid DB01723
0.5515 HT-0712 DB11650
0.5508 Alvimopan DB06274
0.5504 KH064 DB04287
0.5489 BIO-11006 DB14886
0.5486 Eliglustat DB09039