iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1672

Identifiers

  • Common name: NPD268
  • Canonical SMILES: 
    CC1(C)C[C@@H](CCCCC(=O)N[C@H](Cc2ccccc2Cl)C(O)=O)[C@@H]2CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2C1
  • 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-chlorophenyl)propanoic acid
  • InChi: 
    InChI=1S/C43H64ClNO4/c1-39(2)25-28(13-9-11-15-37(47)45-33(38(48)49)24-27-12-8-10-14-32(27)44)29-18-22-42(6)31(30(29)26-39)16-17-35-41(5)21-20-36(46)40(3,4)34(41)19-23-43(35,42)7/h8,10,12,14,16,28-30,33-36,46H,9,11,13,15,17-26H2,1-7H3,(H,45,47)(H,48,49)/t28-,29+,30+,33-,34+,35+,36+,41+,42-,43-/m1/s1
  • InChiKey: 
    UWAYDLHTSUTKMO-MLPJIECTSA-N

External links


168317478

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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.19 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 693.45 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 9.57
TPSA 86.63
RB 9
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 1
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23046280 18 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.19
Cytotoxicity data
Bibliography Name Assay name Cell line Compound concentration (μM) Toxicity
23046280 18 MTT assay C8166 None no
Ta Structure Name Drugbank ID
0.7327 Nateglinide DB00731
0.6822 N-DODECANOYL-L-TYROSINE DB08275
0.6121 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6016 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate DB08505
0.5755 N-(carboxycarbonyl)-D-phenylalanine DB08263
0.5752 Ubenimex DB03424
0.5748 BIO-11006 DB14886
0.5547 Skf 107457 DB04191
0.5547 [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala DB02597
0.5537 Trandolaprilat DB14209
0.5514 N-acetyltyrosine DB11102
0.5492 DADLE DB08856
0.5426 Polymyxin B DB00781
0.5410 Ramiprilat DB14208
0.5397 NRX-1074 DB11784