iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1676

Identifiers

  • Common name: NPD282
  • Canonical SMILES: 
    CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)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-[(carboxycarbonyl)oxy]-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/C32H48O6/c1-27(2)14-16-32(26(36)37)17-15-30(6)19(20(32)18-27)8-9-22-29(5)12-11-23(38-25(35)24(33)34)28(3,4)21(29)10-13-31(22,30)7/h8,20-23H,9-18H2,1-7H3,(H,33,34)(H,36,37)/t20-,21+,22+,23+,29+,30-,31-,32+/m1/s1
  • InChiKey: 
    LXIFWYMDNHORHK-OAGBFDATSA-N

External links


168317803

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.00 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 528.35 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 7.23
TPSA 100.90
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 22 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.7424 Hydroxyprogesterone caproate DB06789
0.7424 Gestonorone caproate DB14677
0.7424 Desoxycorticosterone pivalate DB01134
0.7385 Desoxycorticosterone acetate DB06780
0.7385 Norgestomet DB11440
0.7385 Medroxyprogesterone acetate DB00603
0.7188 Glyceryl 1-oleate DB13171
0.7143 [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate DB03831
0.7083 Hydrocortisone cypionate DB14541
0.7042 Hydrocortisone acetate DB14539
0.7042 Cortisone acetate DB01380
0.7031 Acetoxolone DB13640
0.7031 Trestolone acetate DB13958
0.7000 Clascoterone DB12499
0.6986 Hydrocortisone butyrate DB14540