| Molecule Category | Free-form |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | KDXLDHCWXKUFFD-AATRIKPKSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C18H20O3 |
| Molecular Weight | 284.35 |
| AlogP | 4.12 |
| Hydrogen Bond Acceptor | 3.0 |
| Number of Rotational Bond | 6.0 |
| Polar Surface Area | 27.69 |
| Heavy Atoms | 21.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Transcription factor
|
- | - | - | 5000345349.77 | - |
Homo sapiens
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL175525 |
| PubChem | 11300595 |
| SureChEMBL | SCHEMBL6467668 |
CONTENTS
