< Back to small molecule database

4(1h)-Quinazolinone,8-hydroxy-2-(4-hydroxyphenyl)-

E3L047899
Internal ID: BDB047899
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047899/BDB047899.sdf
Basic Properties
Compound ID
E3L047899
Internal ID
BDB047899
Molecular formula
C14H10N2O3
Molecular weight
254.245000
Exact mass
254.069142
XLogP
2.4136
TPSA
86.4700
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 856.00000000 nM
1 activity record(s) imported
InChIKey
KZLPIRPQDKFMRG-UHFFFAOYSA-N
SMILES
Oc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
Aliases
BDBM50188540 (preferred) 4(1h)-Quinazolinone,8-hydroxy-2-(4-hydroxyphenyl)- (source_name) BDBM50188540 (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:BDBM50188540 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188540 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135513650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047899/BDB047899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047899/BDB047899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047899/BDB047899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047899/BDB047899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047899/BDB047899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188540 IC50 856 nM Moderate DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1