iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2024

Identifiers

  • Common name: Fusicoccin A
  • Canonical SMILES: 
    COC[C@H]1CC[C@@H]2C1C[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](OCC(C)(C)C=C)C(O)C(OC(C)=O)C1O)[C@H](O)[C@@H]2C
  • IUPAC name: 
    (2S)-2-[(3R,4S,8R,9R,10R,11R,14S)-8-{[(2S,6S)-4-(acetyloxy)-6-[(2,2-dimethylbut-3-en-1-yl)oxy]-3,5-dihydroxyoxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradec-6-en-6-yl]propyl acetate
  • InChi: 
    InChI=1S/C36H58O12/c1-10-35(6,7)17-45-33-29(41)32(46-21(5)38)30(42)34(48-33)47-31-27-24(18(2)15-44-20(4)37)13-26(39)36(27,8)14-25-22(16-43-9)11-12-23(25)19(3)28(31)40/h10,18-19,22-23,25-26,28-34,39-42H,1,11-17H2,2-9H3/t18-,19-,22-,23+,25?,26+,28-,29?,30?,31-,32?,33+,34+,36+/m1/s1
  • InChiKey: 
    PNWRSESCMBPWCI-CXISALMZSA-N

External links


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External search

Bibliography (1)

Publication Name
Anders Carolin, Higuchi Yusuke, Koschinsky Kristin, Bartel Maria, Schumacher Benjamin, Thiel Philipp, Nitta Hajime, Preisig-Müller Regina, Schlichthörl Günter, Renigunta Vijay, Ohkanda Junko, Daut Jürgen, Kato Nobuo, Ottmann Christian. . A Semisynthetic Fusicoccane Stabilizes a Protein-Protein Interaction and Enhances the Expression of K+ Channels at the Cell Surface Chemistry & Biology. FC-A

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
14-3-3 / TASK-like 5.72 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 682.39 g/mol
HBA 12
HBD 4
HBA + HBD 16
AlogP 2.36
TPSA 170.44
RB 14
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.chembiol.2013.03.015 FC-A

Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 5.72
10.1016/j.chembiol.2013.03.015 FC-A

Biochemical assay Fluorescence Polarization Kd ratio (Kd without/with ligand 29.20
Ta Structure Name Drugbank ID
0.8491 Fusicoccin DB01780
0.7636 Narasin DB11432
0.7636 Salinomycin DB11544
0.7454 P-57AS3 DB06569
0.7431 9,10-Deepithio-9,10-Didehydroacanthifolicin DB02169
0.7264 Oleandrin DB12843
0.7156 Gitoformate DB13537
0.6759 Lanatoside C DB13467
0.6729 Acetyldigoxin DB13691
0.6729 Acetyldigitoxin DB00511
0.6571 Ouabain DB01092
0.6565 Doramectin DB11400
0.6542 Deslanoside DB01078
0.6449 Metildigoxin DB13401
0.6449 Rebaudioside A DB15136