< Back to small molecule database

BDBM50427921

E3L055714
Internal ID: BDB055714
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055714/BDB055714.sdf
Basic Properties
Compound ID
E3L055714
Internal ID
BDB055714
Molecular formula
C25H18FN3O3
Molecular weight
427.435000
Exact mass
427.133220
XLogP
3.7105
TPSA
91.9200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 83900.00000000 nM
1 activity record(s) imported
InChIKey
UNPGYBTZVNFXBS-UHFFFAOYSA-N
SMILES
O=C(NC1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50427921 (preferred) 2-fluoro-N-(3-oxo-1,2-dihydroinden-1-yl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50427921 (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:BDBM50427921 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427921 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055714/BDB055714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055714/BDB055714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055714/BDB055714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055714/BDB055714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055714/BDB055714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427921 IC50 83900 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1