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

E3L045293
Internal ID: BDB045293
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045293/BDB045293.sdf
Basic Properties
Compound ID
E3L045293
Internal ID
BDB045293
Molecular formula
C16H14N2O2
Molecular weight
266.300000
Exact mass
266.105528
XLogP
2.9071
TPSA
54.9800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 891.00000000 nM
1 activity record(s) imported
InChIKey
HTLUBFSSIMOABR-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
Aliases
BDBM50068762 (preferred) 2-(4-Methoxy-phenyl)-8-methyl-3H-quinazolin-4-one (source_name) BDBM50068762 (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:BDBM50068762 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50068762 Open - 10.1021/ml400260b PMID: 24900625
PubChem CID135407310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045293/BDB045293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045293/BDB045293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045293/BDB045293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045293/BDB045293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045293/BDB045293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50068762 IC50 891 nM Moderate DOI: 10.1021/ml400260b
PMID: 24900625 		1