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3,4-Dihydro-2,6,8-trimethylquinazolin-4-one

E3L054148
Internal ID: BDB054148
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054148/BDB054148.sdf
Basic Properties
Compound ID
E3L054148
Internal ID
BDB054148
Molecular formula
C11H12N2O
Molecular weight
188.230000
Exact mass
188.094963
XLogP
1.8484
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 13210.00000000 nM
1 activity record(s) imported
InChIKey
OWDDZTAFUFXSFM-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2nc(C)[nH]c(=O)c2c1
Aliases
BDBM50365154 (preferred) 3,4-Dihydro-2,6,8-trimethylquinazolin-4-one (source_name) BDBM50365154 (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:BDBM50365154 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365154 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID136042326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2nc(C)[nH]c(=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054148/BDB054148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054148/BDB054148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054148/BDB054148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054148/BDB054148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054148/BDB054148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50365154 IC50 13210 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1