| 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:BDBM783831 | medium ; target=Poly [ADP-ribose] polymerase 1 |
| Kind | Format | Status | Docking use | File / link | Preparation note |
|---|---|---|---|---|---|
| canonical_2d | SMILES | raw | Docking-ready | O=c1[nH]c(CCCN2CC=C(c3ccc(Cl)cc3)CC2)cc2ccc(F)cc12 | keep_bindingdb_unique |
| generated_3d | SDF | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB042442/BDB042442.sdf | Generated from canonical SMILES |
| generated_3d | MOL2 | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB042442/BDB042442.mol2 | Generated from canonical SMILES |
| docking_ready | PDBQT | prepared | Docking-ready | public/e3_file/ligand_db/generated/BDB042442/BDB042442.pdbqt | Generated from canonical SMILES |
| image | PNG | prepared | Reference | public/e3_file/ligand_db/generated/BDB042442/BDB042442.png | Generated from canonical SMILES |
| image | SVG | prepared | Reference | public/e3_file/ligand_db/generated/BDB042442/BDB042442.svg | Generated from canonical SMILES |
| Target | Source | Assay | Result | Potency | Literature | Records |
|---|---|---|---|---|---|---|
|
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component |
BindingDB:BDBM783831 | IC50 | 3.58 nM | Very high | DOI: 10.7270/Q27W6J0N | 1 |