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2-(4-fluorophenyl)-8-hydroxyquinazolin-4(3H)-one

E3L047874
Internal ID: BDB047874
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047874/BDB047874.sdf
Basic Properties
Compound ID
E3L047874
Internal ID
BDB047874
Molecular formula
C14H9FN2O2
Molecular weight
256.236000
Exact mass
256.064806
XLogP
2.4348
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 1361.00000000 nM
1 activity record(s) imported
InChIKey
RNMBZYKZMPEIAZ-UHFFFAOYSA-N
SMILES
O=c1[nH]c(-c2ccc(F)cc2)nc2c(O)cccc12
Aliases
BDBM50188247 (preferred) 2-(4-fluorophenyl)-8-hydroxyquinazolin-4(3H)-one (source_name) BDBM50188247 (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:BDBM50188247 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188247 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID136372378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(-c2ccc(F)cc2)nc2c(O)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047874/BDB047874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047874/BDB047874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047874/BDB047874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047874/BDB047874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047874/BDB047874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188247 IC50 1361 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1