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BDBM50619153

E3L063496
Internal ID: BDB063496
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063496/BDB063496.sdf
Basic Properties
Compound ID
E3L063496
Internal ID
BDB063496
Molecular formula
C24H23FN4O4
Molecular weight
450.470000
Exact mass
450.170333
XLogP
2.0530
TPSA
106.6000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.17500000 nM
1 activity record(s) imported
InChIKey
HCSDBWQLMBCURU-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3cccc(O)c23)ccc1F)N1CCN(C(=O)C2CC2)CC1
Aliases
BDBM50619153 (preferred) 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5-hydroxy-2H-phthalazin-1-one (source_name) BDBM50619153 (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:BDBM50619153 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619153 Open - 10.1039/d3md00117b PMID: 37484567
PubChem CID172443608 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)c3cccc(O)c23)ccc1F)N1CCN(C(=O)C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063496/BDB063496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063496/BDB063496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063496/BDB063496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063496/BDB063496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063496/BDB063496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50619153 IC50 0.175 nM Very high DOI: 10.1039/d3md00117b
PMID: 37484567 		1