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BDBM50427918

E3L055711
Internal ID: BDB055711
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055711/BDB055711.sdf
Basic Properties
Compound ID
E3L055711
Internal ID
BDB055711
Molecular formula
C26H20FN3O3
Molecular weight
441.462000
Exact mass
441.148870
XLogP
4.0527
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 11230.00000000 nM
1 activity record(s) imported
InChIKey
UABQPUNAJLSLCT-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CC(=O)c2ccccc21
Aliases
BDBM50427918 (preferred) 2-fluoro-N-methyl-N-(3-oxo-1,2-dihydroinden-1-yl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50427918 (source_id)
E3 Relation
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:BDBM50427918 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427918 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71605030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CC(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055711/BDB055711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055711/BDB055711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055711/BDB055711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055711/BDB055711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055711/BDB055711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427918 IC50 11230 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1