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BDBM50589157

E3L061905
Internal ID: BDB061905
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061905/BDB061905.sdf
Basic Properties
Compound ID
E3L061905
Internal ID
BDB061905
Molecular formula
C33H26FN5O2
Molecular weight
543.602000
Exact mass
543.207053
XLogP
5.3168
TPSA
82.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
PHKWSTVRMZDWNZ-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2c3ccccc3nc3ccccc23)CC1
Aliases
BDBM50589157 (preferred) 4-[[3-(4-acridin-9-ylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50589157 (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:BDBM50589157 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589157 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID168275938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2c3ccccc3nc3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061905/BDB061905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061905/BDB061905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061905/BDB061905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061905/BDB061905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061905/BDB061905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589157 IC50 12 nM High DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1