Aldehyde dehydrogenase 1A3
Target ID: CHEMBL3579
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| CAFFEINE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | Vdss: 0.61 L.kg-1 |  |
| THEOPHYLLINE | Cn1c(=O)c2[nH]cnc2n(C)c1=O | ED50: 18.5 mg.kg-1 |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| O=c1[nH]c(=O)c2[nH]cnc2[nH]1 | None | 44 |  |
| Cn1c(=O)c2[nH]cnc2n(C)c1=O | None | 39 |  |
| Cn1c(=O)c2c(ncn2C)n(C)c1=O | None | 5 |  |