< Back to small molecule database

2-(4-Fluorophenyl)-8-methoxyquinazolin-4(3H)-one

E3L047896
Internal ID: BDB047896
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047896/BDB047896.sdf
Basic Properties
Compound ID
E3L047896
Internal ID
BDB047896
Molecular formula
C15H11FN2O2
Molecular weight
270.263000
Exact mass
270.080456
XLogP
2.7378
TPSA
54.9800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GKHVECTULDXARR-UHFFFAOYSA-N
SMILES
COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
Aliases
BDBM50188472 (preferred) 2-(4-Fluorophenyl)-8-methoxyquinazolin-4(3H)-one (source_name) BDBM50188472 (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:BDBM50188472 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188472 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135443732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047896/BDB047896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047896/BDB047896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047896/BDB047896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047896/BDB047896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047896/BDB047896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188472 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1