| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|
| Source | Source ID | Source URL | Download URL | DOI / PMID |
|---|---|---|---|---|
| MolGlueDB | MGDB1599 | Open | - |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCCC[C@H]3CCO)nc21 | keep_base |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000121/LIG000121.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000121/LIG000121.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000121/LIG000121.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/LIG000121/LIG000121.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/LIG000121/LIG000121.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
| No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability. | ||||||