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2-Methyl-4(3H)-quinazolinone

E3L049488
Internal ID: BDB049488
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049488/BDB049488.sdf
Basic Properties
Compound ID
E3L049488
Internal ID
BDB049488
Molecular formula
C9H8N2O
Molecular weight
160.176000
Exact mass
160.063663
XLogP
1.2315
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 1210.00000000 nM
2 activity record(s) imported
InChIKey
FIEYHAAMDAPVCH-UHFFFAOYSA-N
SMILES
Cc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50241202 (preferred) 2-Methyl-4(3H)-quinazolinone (source_name) BDBM50241202 (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:BDBM50241202 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241202 Open - 10.1021/jm010116l; 10.1016/j.ejmech.2012.02.001 PMID: 11689065; 22365563
PubChem CID135400457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049488/BDB049488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049488/BDB049488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049488/BDB049488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049488/BDB049488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049488/BDB049488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50241202 IC50 5600 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50241202 IC50 1210 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1