| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|---|---|---|---|---|---|---|---|
| Q13233 | MAP3K1;MAPKKK1;MEKK;MEKK1 Mitogen-activated protein kinase kinase kinase 1 |
reported_binder | bindingdb_reported | Yes | No | low | BindingDB:BDBM592184 | medium ; target=Mitogen-activated protein kinase kinase kinase 1 |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | N#Cc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2F)c1 | keep_bindingdb_unique |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB029455/BDB029455.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB029455/BDB029455.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB029455/BDB029455.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/BDB029455/BDB029455.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/BDB029455/BDB029455.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component |
BindingDB:BDBM592184 | IC50 | 825 nM | Moderate | DOI: 10.7270/Q2CV4PJM | 1 |