| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|
| Related source | Related name | Relationship | Decision | Tanimoto | Note |
|---|---|---|---|---|---|
| BindingDB:BDBM777383 | BDBM777383 | same_connectivity_stereo_or_protonation_diff | keep_bindingdb_stereo_or_protonation_variant |
1.000000 chiral 0.800000 |
Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review |
| BindingDB:BDBM777383 | BDBM777383 | same_connectivity_stereo_or_protonation_diff | keep_bindingdb_stereo_or_protonation_variant | - | Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | O=c1ccn([C@H]2CC(O)[C@@H](CO)O2)c(=O)[nH]1 | keep_base |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000976/LIG000976.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000976/LIG000976.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000976/LIG000976.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/LIG000976/LIG000976.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/LIG000976/LIG000976.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. | ||||||