iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1673

Identifiers

  • Common name: NPD276
  • Canonical SMILES: 
    COc1ccccc1C[C@@H](NC(=O)CCCC[C@@H]1CC(C)(C)C[C@H]2[C@H]1CC[C@]1(C)C2=CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C)C(O)=O
  • 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-(2-methoxyphenyl)propanoic acid
  • InChi: 
    InChI=1S/C44H67NO5/c1-40(2)26-29(14-10-12-16-38(47)45-33(39(48)49)25-28-13-9-11-15-34(28)50-8)30-19-23-43(6)32(31(30)27-40)17-18-36-42(5)22-21-37(46)41(3,4)35(42)20-24-44(36,43)7/h9,11,13,15,17,29-31,33,35-37,46H,10,12,14,16,18-27H2,1-8H3,(H,45,47)(H,48,49)/t29-,30+,31+,33-,35+,36+,37+,42+,43-,44-/m1/s1
  • InChiKey: 
    KUWNLWWPFRHDPT-WPIXJAPTSA-N

External links


168317529

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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.34 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 689.50 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 8.81
TPSA 95.86
RB 10
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 19 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.34
Ta Structure Name Drugbank ID
0.7064 N-DODECANOYL-L-TYROSINE DB08275
0.6916 Nateglinide DB00731
0.6250 (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
0.5984 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
0.5643 Ulimorelin DB12128
0.5504 KH064 DB04287
0.5489 BIO-11006 DB14886
0.5462 Ubenimex DB03424
0.5448 talactoferrin alpha DB05426
0.5446 N-(carboxycarbonyl)-D-phenylalanine DB08263
0.5414 Skf 107457 DB04191
0.5373 N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE DB07926