< Back to small molecule database

2,8-Dimethyl-3H-quinazolin-4-one

E3L045292
Internal ID: BDB045292
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045292/BDB045292.sdf
Basic Properties
Compound ID
E3L045292
Internal ID
BDB045292
Molecular formula
C10H10N2O
Molecular weight
174.203000
Exact mass
174.079313
XLogP
1.5399
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
CJXMJXBJIWEHRP-UHFFFAOYSA-N
SMILES
Cc1nc2c(C)cccc2c(=O)[nH]1
Aliases
BDBM50068761 (preferred) 2,8-Dimethyl-3H-quinazolin-4-one (source_name) BDBM50068761 (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:BDBM50068761 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50068761 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID135463574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(C)cccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045292/BDB045292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045292/BDB045292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045292/BDB045292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045292/BDB045292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045292/BDB045292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50068761 IC50 490 nM Moderate DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1