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BDBM50619150

E3L063493
Internal ID: BDB063493
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063493/BDB063493.sdf
Basic Properties
Compound ID
E3L063493
Internal ID
BDB063493
Molecular formula
C20H17N5O4
Molecular weight
391.387000
Exact mass
391.128054
XLogP
2.7346
TPSA
115.9400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LEWRQFODURBYFY-UHFFFAOYSA-N
SMILES
Cn1c(COc2ccc3c(=O)[nH]nc(Cc4ccccc4)c3c2)cnc1[N+](=O)[O-]
Aliases
BDBM50619150 (preferred) 4-benzyl-6-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-2H-phthalazin-1-one (source_name) BDBM50619150 (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:BDBM50619150 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619150 Open - 10.1039/d3md00117b PMID: 37484567
PubChem CID172467717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2ccc3c(=O)[nH]nc(Cc4ccccc4)c3c2)cnc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063493/BDB063493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063493/BDB063493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063493/BDB063493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063493/BDB063493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063493/BDB063493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50619150 IC50 >100000 nM Low DOI: 10.1039/d3md00117b
PMID: 37484567 		1