| 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:BDBM476359 | medium ; target=Coagulation factor XII |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3ccccc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2 | keep_bindingdb_unique |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB020252/BDB020252.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB020252/BDB020252.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB020252/BDB020252.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/BDB020252/BDB020252.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/BDB020252/BDB020252.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Coagulation factor XII P00748 E3 ligase component |
BindingDB:BDBM476359 | IC50 | 8.4 nM | Very high | DOI: 10.7270/Q2JD50W8 | 1 |
|
Coagulation factor XII P00748 E3 ligase component |
BindingDB:BDBM476359 | IC50 | 17 nM | High | DOI: 10.7270/Q2JD50W8 | 1 |