iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2029

Identifiers

  • Common name: Fusicoccin A-THF
  • Canonical SMILES: 
    COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C3=C(C(C)C)[C@@H]4CCO[C@@H]4[C@]3(C)C=C12
  • IUPAC name: 
    (4aR,6S,7R,8R,8aS)-6-{[(1R,4S,7S,8R,9R,10R,13S,17S)-9-hydroxy-4-(methoxymethyl)-1,8-dimethyl-12-(propan-2-yl)-16-oxatetracyclo[9.6.0.0^{3,7}.0^{13,17}]heptadeca-2,11-dien-10-yl]oxy}-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
  • InChi: 
    InChI=1S/C32H50O9/c1-15(2)22-19-10-11-37-29(19)32(6)12-20-17(13-36-7)8-9-18(20)16(3)24(33)28(23(22)32)40-30-26(35)25(34)27-21(39-30)14-38-31(4,5)41-27/h12,15-19,21,24-30,33-35H,8-11,13-14H2,1-7H3/t16-,17-,18+,19+,21-,24-,25-,26-,27-,28-,29+,30-,32-/m1/s1
  • InChiKey: 
    VVWLHUXTBJWIOB-JLTRQRTNSA-N

External links


168318016
FC7

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-THF

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
14-3-3 / TASK-like 4.91 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 578.35 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 2.00
TPSA 116.07
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 3 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-THF

Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 4.91
10.1016/j.chembiol.2013.03.015 FC-THF

Biochemical assay Fluorescence Polarization Kd ratio (Kd without/with ligand 19.00
10.1016/j.chembiol.2013.03.015 FC-THF

Biochemical assay Isothermal Titration Calorimetry Kd ratio (Kd without/with ligand 21.00
Ta Structure Name Drugbank ID
0.8738 Fusicoccin DB01780
0.8155 9,10-Deepithio-9,10-Didehydroacanthifolicin DB02169
0.7292 (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL DB07716
0.7054 Narasin DB11432
0.7054 Salinomycin DB11544
0.6875 P-57AS3 DB06569
0.6667 Ginsenoside C DB06748
0.6667 Ginsenoside Rb1 DB06749
0.6667 Ginsenoside B2 DB14815
0.6462 Doramectin DB11400
0.6429 Gitoformate DB13537
0.6415 Deslanoside DB01078
0.6364 Oleandrin DB12843
0.6344 Ginsenoside Rg1 DB06750
0.6321 Metildigoxin DB13401