| 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:BDBM50630600 | medium ; target=Protein cereblon |
| Related source | Related name | Relationship | Decision | Tanimoto | Note |
|---|---|---|---|---|---|
| BindingDB:BDBM50630600 | BDBM50630600 | 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 | Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c(O)c1 | keep_base |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000645/LIG000645.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000645/LIG000645.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG000645/LIG000645.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/LIG000645/LIG000645.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/LIG000645/LIG000645.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Protein cereblon Q96SW2 E3 ligase component |
BindingDB:BDBM50630600 | IC50 | 20000 nM | Low |
DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 |
1 |
|
Protein cereblon Q96SW2 E3 ligase component |
BindingDB:BDBM50630600 | Ki | 6800 nM | Low |
DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 |
1 |