| 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:BDBM50630775 | medium ; target=Protein cereblon |
| Related source | Related name | Relationship | Decision | Tanimoto | Note |
|---|---|---|---|---|---|
| BindingDB:BDBM50630775 | BDBM50630775 | 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 | Cc1cnn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1 | keep_base |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001989/LIG001989.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001989/LIG001989.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/LIG001989/LIG001989.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/LIG001989/LIG001989.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/LIG001989/LIG001989.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Protein cereblon Q96SW2 E3 ligase component |
BindingDB:BDBM50630775 | IC50 | 3752 nM | Low |
DOI: 10.1021/acsmedchemlett.3c00371
PMID: 37974938 |
1 |