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BDBM50619154

E3L063497
Internal ID: BDB063497
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063497/BDB063497.sdf
Basic Properties
Compound ID
E3L063497
Internal ID
BDB063497
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 0.51100000 nM
1 activity record(s) imported
InChIKey
IQXSROPJVKQSPY-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc3c(=O)[nH]nc(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)c23)cnc1[N+](=O)[O-]
Aliases
BDBM50619154 (preferred) 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-2H-phthalazin-1-one (source_name) BDBM50619154 (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:BDBM50619154 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619154 Open - 10.1039/d3md00117b PMID: 37484567
PubChem CID172452205 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2cccc3c(=O)[nH]nc(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)c23)cnc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063497/BDB063497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063497/BDB063497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063497/BDB063497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063497/BDB063497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063497/BDB063497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50619154 IC50 0.511 nM Very high DOI: 10.1039/d3md00117b
PMID: 37484567 		1