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8-Methoxy-2-(4-nitro-phenyl)-3H-quinazolin-4-one

E3L047900
Internal ID: BDB047900
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047900/BDB047900.sdf
Basic Properties
Compound ID
E3L047900
Internal ID
BDB047900
Molecular formula
C15H11N3O4
Molecular weight
297.270000
Exact mass
297.074956
XLogP
2.9192
TPSA
98.3800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PGAMJHQYVDYIQX-UHFFFAOYSA-N
SMILES
COc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
Aliases
BDBM50188556 (preferred) 8-Methoxy-2-(4-nitro-phenyl)-3H-quinazolin-4-one (source_name) BDBM50188556 (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:BDBM50188556 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188556 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135417274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047900/BDB047900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047900/BDB047900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047900/BDB047900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047900/BDB047900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047900/BDB047900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188556 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1