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4-benzyl-6-hydroxy-2H-phthalazin-1-one

E3L063492
Internal ID: BDB063492
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063492/BDB063492.sdf
Basic Properties
Compound ID
E3L063492
Internal ID
BDB063492
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
2.2195
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 948.00000000 nM
1 activity record(s) imported
InChIKey
VWGTXGVNXSQKOQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccccc2)c2cc(O)ccc12
Aliases
BDBM50619149 (preferred) 4-benzyl-6-hydroxy-2H-phthalazin-1-one (source_name) BDBM50619149 (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:BDBM50619149 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619149 Open - 10.1039/d3md00117b PMID: 37484567
PubChem CID172462710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccccc2)c2cc(O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063492/BDB063492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063492/BDB063492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063492/BDB063492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063492/BDB063492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063492/BDB063492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50619149 IC50 948 nM Moderate DOI: 10.1039/d3md00117b
PMID: 37484567 		1