iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1677

Identifiers

  • Common name: NPD290
  • Canonical SMILES: 
    CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2C1)C(O)=O
  • IUPAC name: 
    (4aS,6aS,6bR,10S,12aR)-10-[(3-carboxyphenyl)methoxy]-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/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28+,29+,30+,35+,36-,37-,38+/m1/s1
  • InChiKey: 
    PGQYDENFZPYITQ-ONMLTPRLSA-N

External links


168317802

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.94 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 590.40 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 8.62
TPSA 83.83
RB 5
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 23 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.94
Ta Structure Name Drugbank ID
0.6893 NCX 1022 DB05410
0.6133 2-ethylhexyl benzoate DB11291
0.5888 Diacetyl benzoyl lathyrol DB11260
0.5833 Phenothrin DB13717
0.5660 Bifenthrin DB15056
0.5647 Meradimate DB11096
0.5529 Homosalate DB11064
0.5529 Menthyl salicylate DB11201
0.5476 Hydroxyprogesterone caproate DB06789
0.5476 Gestonorone caproate DB14677
0.5476 Desoxycorticosterone pivalate DB01134
0.5435 Nandrolone phenpropionate DB00984
0.5422 Desoxycorticosterone acetate DB06780
0.5422 Norgestomet DB11440
0.5422 Medroxyprogesterone acetate DB00603