iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1679

Identifiers

  • Common name: NPD297
  • Canonical SMILES: 
    CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2C1)C(O)=O
  • IUPAC name: 
    (4aS,6aS,6bR,10S,12aR)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
  • InChi: 
    InChI=1S/C37H54O3/c1-32(2)19-21-37(31(38)39)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(40-24-25-11-9-8-10-12-25)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30H,14-24H2,1-7H3,(H,38,39)/t27-,28+,29+,30+,34+,35-,36-,37+/m1/s1
  • InChiKey: 
    QCMGXAOSRFIWAU-RCOHTFALSA-N

External links


168317796

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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.15 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 546.41 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 8.96
TPSA 46.53
RB 4
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 25 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.15
Ta Structure Name Drugbank ID
0.6437 Phenothrin DB13717
0.6024 Nandrolone phenpropionate DB00984
0.6019 NCX 1022 DB05410
0.6000 2-ethylhexyl benzoate DB11291
0.5976 Latanoprost DB00654
0.5972 Acetoxolone DB13640
0.5972 Trestolone acetate DB13958
0.5890 Nandrolone decanoate DB08804
0.5890 Testosterone cypionate DB13943
0.5890 Testosterone enanthate DB13944
0.5890 Testosterone undecanoate DB13946
0.5890 Testosterone propionate DB01420
0.5867 Desoxycorticosterone acetate DB06780
0.5867 Norgestomet DB11440
0.5867 Medroxyprogesterone acetate DB00603