| E3 UniProt | Gene / protein | Relation type | Ligand role | Direct | Functional | Docking | Source | Evidence |
|---|---|---|---|---|---|---|---|---|
| P09874 | PARP1;ADPRT;PPOL Poly [ADP-ribose] polymerase 1 |
reported_binder | bindingdb_reported | Yes | No | low | BindingDB:BDBM371056 | medium ; target=Poly [ADP-ribose] polymerase 1 |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | Cc1cc(Cn2c(=O)n(Cc3c[nH]c(C)n3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1 | keep_bindingdb_unique |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB016540/BDB016540.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB016540/BDB016540.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB016540/BDB016540.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/BDB016540/BDB016540.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/BDB016540/BDB016540.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component |
BindingDB:BDBM371056 | IC50 | >150000 nM | Low | DOI: 10.7270/Q21R6SSM | 1 |