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BDBM50619157

E3L063500
Internal ID: BDB063500
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063500/BDB063500.sdf
Basic Properties
Compound ID
E3L063500
Internal ID
BDB063500
Molecular formula
C29H28FN7O6
Molecular weight
589.584000
Exact mass
589.208510
XLogP
2.5681
TPSA
156.5600
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 193.00000000 nM
1 activity record(s) imported
InChIKey
RELPVTKVSFNAJH-UHFFFAOYSA-N
SMILES
Cn1c([N+](=O)[O-])cnc1COc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)c2c1
Aliases
BDBM50619157 (preferred) 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6-[(1-methyl-5-nitroimidazol-2-yl)methoxy]-2H-phthalazin-1-one (source_name) BDBM50619157 (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:BDBM50619157 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619157 Open - 10.1039/d3md00117b PMID: 37484567
PubChem CID172443002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c([N+](=O)[O-])cnc1COc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063500/BDB063500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063500/BDB063500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063500/BDB063500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063500/BDB063500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063500/BDB063500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50619157 IC50 193 nM Moderate DOI: 10.1039/d3md00117b
PMID: 37484567 		1