iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1930

Identifiers

  • Common name: Brassinolide
  • Canonical SMILES: 
    CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
  • IUPAC name: 
    (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-8-one
  • InChi: 
    InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
  • InChiKey: 
    IXVMHGVQKLDRKH-KNBKMWSGSA-N

External links


115196
BLD

External search

Bibliography (1)

Publication Name
Wang ZY, Seto H, Fujioka S, Yoshida S, Chory J. . BRI1 is a critical component of a plasma-membrane receptor for plant steroids. Nature. BL

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BRI1 7.97 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 480.35 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 3.13
TPSA 107.22
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
11268216 BL

Biochemical assay Immunoblotting binding pKd (dissociation constant, -log10) 7.82
11268216 BL

Biochemical assay BL-binding competition pIC50 (half maximal inhibitory concentration, -log10) 7.10
11268216 BL

Biochemical assay BL-Binding pKd (dissociation constant, -log10) 7.97
Ta Structure Name Drugbank ID
0.8605 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE DB08510
0.8333 Oxandrolone DB00621
0.8293 Drostanolone propionate DB14655
0.8049 Stanolone acetate DB13951
0.7805 Cetyl ethylhexanoate DB11349
0.7805 Hexadecyl Octanoate DB02425
0.7391 6-Deoxyerythronolide B DB04070
0.7255 Bevirimat DB06581
0.7073 Isopropyl myristate DB13966
0.7073 Bornyl acetate DB14665
0.7018 Gibberellin A4 DB07815
0.6792 Cantharidin DB12328
0.6604 Gluconolactone DB04564
0.6604 D-Galctopyranosyl-1-On DB01885
0.6585 Gemcabene DB05123