| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|---|---|---|---|---|---|---|---|
| P00748 | F12 Coagulation factor XII |
reported_binder | bindingdb_reported | Yes | No | low | BindingDB:BDBM476418 | medium ; target=Coagulation factor XII |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN | keep_bindingdb_unique |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB020309/BDB020309.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB020309/BDB020309.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB020309/BDB020309.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/BDB020309/BDB020309.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/BDB020309/BDB020309.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Coagulation factor XII P00748 E3 ligase component |
BindingDB:BDBM476418 | IC50 | 3.7 nM | Very high | DOI: 10.7270/Q2JD50W8 | 1 |