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BDBM50630270

E3L064240
Internal ID: BDB064240
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064240/BDB064240.sdf
Basic Properties
Compound ID
E3L064240
Internal ID
BDB064240
Molecular formula
C26H21FN4O4
Molecular weight
472.476000
Exact mass
472.154683
XLogP
2.3662
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
HUQDBDMQKROGGR-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(c2ccccc2)C(=O)C1
Aliases
BDBM50630270 (preferred) 1-[[4-Fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50630270 (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:BDBM50630270 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630270 Open - 10.1021/acs.jmedchem.3c01152 PMID: 37843892
PubChem CID172457453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(c2ccccc2)C(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064240/BDB064240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064240/BDB064240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064240/BDB064240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064240/BDB064240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064240/BDB064240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50630270 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1