| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|---|---|---|---|---|---|---|---|
| Q14145 | KEAP1;INRF2;KIAA0132;KLHL19 Kelch-like ECH-associated protein 1 |
reported_binder | bindingdb_reported | Yes | No | low | BindingDB:BDBM304728 | medium ; target=Kelch-like ECH-associated protein 1 |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | keep_bindingdb_stereo_or_protonation_variant |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB013400/BDB013400.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB013400/BDB013400.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB013400/BDB013400.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/BDB013400/BDB013400.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/BDB013400/BDB013400.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component |
BindingDB:BDBM304728 | IC50 | 42 nM | High |
DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 |
1 |
|
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component |
BindingDB:BDBM304728 | IC50 | 55 nM | High | DOI: 10.7270/Q25X2C17 | 1 |