iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1997

Identifiers

  • Common name: Coronatine
  • Canonical SMILES: 
    CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(O)=O
  • IUPAC name: 
    (1S,2S)-1-[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-amido]-2-ethylcyclopropane-1-carboxylic acid
  • InChi: 
    InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1
  • InChiKey: 
    FMGBNISRFNDECK-CZSBRECXSA-N

External links


91681
OGK

External search

Bibliography (1)

Publication Name
Sheard Laura B., Tan Xu, Mao Haibin, Withers John, Ben-Nissan Gili, Hinds Thomas R., Kobayashi Yuichi, Hsu Fong-Fu, Sharon Michal, Browse John, He Sheng Yang, Rizo Josep, Howe Gregg A., Zheng Ning. . Jasmonate perception by inositol-phosphate-potentiated COI1–JAZ co-receptor Nature. Coronatine

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
COI1 / JAZ1 7.32 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 319.18 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.50
TPSA 86.30
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/nature09430 Coronatine

Biochemical assay Radioligand binding JAZ6 pKd (dissociation constant, -log10) 7.17
10.1038/nature09430 Coronatine

Biochemical assay Radioligand binding JAZ1 pKd (dissociation constant, -log10) 7.32
Ta Structure Name Drugbank ID
0.6154 Finasteride DB01216
0.6082 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline DB03064
0.6044 Ceramide NP DB14111
0.5765 Miridesap DB13087
0.5638 Methyl undecenoyl leucinate DB11272
0.5529 1-ACETYL-2-CARBOXYPIPERIDINE DB07384
0.5465 Glycochenodeoxycholic Acid DB02123
0.5465 Glycocholic acid DB02691
0.5446 Alisporivir DB12139
0.5446 9-(N-methyl-L-isoleucine)-cyclosporin A DB13068
0.5446 Cyclosporine DB00091
0.5333 Glycyl-L-alpha-amino-epsilon-pimelyl-D-alanine DB03927
0.5312 Perindoprilat DB14213
0.5294 N-Acetylproline DB03360
0.5289 Tetramethrin DB13752