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8-Methoxy-2-phenyl-4(3H)-quinazolinone

E3L047898
Internal ID: BDB047898
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047898/BDB047898.sdf
Basic Properties
Compound ID
E3L047898
Internal ID
BDB047898
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
3.0110
TPSA
55.2400
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XMLHWESTKAFTNA-UHFFFAOYSA-N
SMILES
COc1cccc2c(O)nc(-c3ccccc3)nc12
Aliases
BDBM50188518 (preferred) 8-Methoxy-2-phenyl-4(3H)-quinazolinone (source_name) BDBM50188518 (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:BDBM50188518 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188518 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135439437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(O)nc(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047898/BDB047898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047898/BDB047898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047898/BDB047898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047898/BDB047898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047898/BDB047898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188518 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1