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2-(4-Amino-phenyl)-8-methoxy-3H-quinazolin-4-one

E3L047908
Internal ID: BDB047908
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047908/BDB047908.sdf
Basic Properties
Compound ID
E3L047908
Internal ID
BDB047908
Molecular formula
C15H13N3O2
Molecular weight
267.288000
Exact mass
267.100777
XLogP
2.5932
TPSA
81.2600
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 1589.00000000 nM
1 activity record(s) imported
InChIKey
OEJHWPFKCMOXFG-UHFFFAOYSA-N
SMILES
COc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
Aliases
BDBM50188598 (preferred) 2-(4-Amino-phenyl)-8-methoxy-3H-quinazolin-4-one (source_name) BDBM50188598 (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:BDBM50188598 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188598 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135456692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(O)nc(-c3ccc(N)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047908/BDB047908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047908/BDB047908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047908/BDB047908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047908/BDB047908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047908/BDB047908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188598 IC50 1589 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1