| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|---|---|---|---|---|---|---|---|
| Q96SW2 | CRBN;AD-006 Protein cereblon |
reported_binder | bindingdb_reported | Yes | No | low | BindingDB:BDBM50625133 | medium ; target=Protein cereblon |
| Related source | Related name | Relationship | Decision | Tanimoto | Note |
|---|---|---|---|---|---|
| BindingDB:BDBM50625133 | BDBM50625133 | exact_full_inchikey | no_new_bindingdb_compound_link_evidence_to_base |
1.000000 chiral 1.000000 |
Exact structure already exists in E3/MolGlue base library |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | O=C1CCC(CSc2ncccn2)C(=O)N1 | keep_base |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001529/LIG001529.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001529/LIG001529.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001529/LIG001529.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/LIG001529/LIG001529.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/LIG001529/LIG001529.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Protein cereblon Q96SW2 E3 ligase component |
BindingDB:BDBM50625133 | Ki | 7300 nM | Low |
DOI: 10.1016/j.ejmech.2022.114990
PMID: 36476642 |
1 |