| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|
| Source | Source ID | Source URL | Download URL | DOI / PMID |
|---|---|---|---|---|
| MolGlueDB | MGDB660 | Open | - |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | COc1ccc(C(=O)/C=C\C(=O)N2CCN(C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)cc1 | keep_base |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001728/LIG001728.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001728/LIG001728.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001728/LIG001728.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/LIG001728/LIG001728.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/LIG001728/LIG001728.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. | ||||||