iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1675

Identifiers

  • Common name: NPD280
  • Canonical SMILES: 
    COc1cccc(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)c1OC
  • 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-(2,3-dimethoxyphenyl)propanoic acid
  • InChi: 
    InChI=1S/C45H69NO6/c1-41(2)26-29(13-10-11-16-38(48)46-33(40(49)50)25-28-14-12-15-34(51-8)39(28)52-9)30-19-23-44(6)32(31(30)27-41)17-18-36-43(5)22-21-37(47)42(3,4)35(43)20-24-45(36,44)7/h12,14-15,17,29-31,33,35-37,47H,10-11,13,16,18-27H2,1-9H3,(H,46,48)(H,49,50)/t29-,30+,31+,33-,35+,36+,37+,43+,44-,45-/m1/s1
  • InChiKey: 
    LBIDLFPQRQTJIB-HNDICMBSSA-N

External links


168317800

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.49 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 21 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.49
Ta Structure Name Drugbank ID
0.6525 N-DODECANOYL-L-TYROSINE DB08275
0.6379 Nateglinide DB00731
0.5839 (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
0.5786 Moexiprilat DB14210
0.5603 HT-0712 DB11650
0.5588 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505
0.5583 Embutramide DB01487
0.5538 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5510 Ulimorelin DB12128
0.5467 Eliglustat DB09039
0.5454 DADLE DB08856
0.5436 Drotebanol DB01547
0.5412 Moexipril DB00691
0.5373 (S)-Rolipram DB03606
0.5373 (R)-Rolipram DB04149