iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1678

Identifiers

  • Common name: NPD291
  • Canonical SMILES: 
    CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C)C(O)=O
  • IUPAC name: 
    (4aS,6aS,6bR,10S,12aR)-10-[(3-carboxy-3,3-dimethylpropanoyl)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/C36H56O6/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(23(36)20-30)10-11-25-33(7)14-13-26(42-27(37)21-31(3,4)28(38)39)32(5,6)24(33)12-15-35(25,34)9/h10,23-26H,11-21H2,1-9H3,(H,38,39)(H,40,41)/t23-,24+,25+,26+,33+,34-,35-,36+/m1/s1
  • InChiKey: 
    CILDPQKNQAUATK-QFWWUMFUSA-N

External links


168317799

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.26 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 584.41 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 7.96
TPSA 100.90
RB 6
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 24 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.26
Ta Structure Name Drugbank ID
0.8413 PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE DB08547
0.8361 SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER DB08308
0.8361 Testosterone succinate DB08619
0.8361 Carbenoxolone DB02329
0.7833 Dimethyl carbate DB13204
0.7586 Bevirimat DB06581
0.7541 Nandrolone decanoate DB08804
0.7541 Testosterone cypionate DB13943
0.7541 Testosterone enanthate DB13944
0.7541 Testosterone undecanoate DB13946
0.7541 Testosterone propionate DB01420
0.7465 Hydrocortisone succinate DB14545
0.7377 Acetoxolone DB13640
0.7377 Trestolone acetate DB13958
0.7344 Drospirenone DB01395