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8-Chloro-2-methylquinazolin-4(1H)-one

E3L054149
Internal ID: BDB054149
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054149/BDB054149.sdf
Basic Properties
Compound ID
E3L054149
Internal ID
BDB054149
Molecular formula
C9H7ClN2O
Molecular weight
194.621000
Exact mass
194.024691
XLogP
1.8849
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 2650.00000000 nM
1 activity record(s) imported
InChIKey
KEGYAYOQTQMORC-UHFFFAOYSA-N
SMILES
Cc1nc2c(Cl)cccc2c(=O)[nH]1
Aliases
BDBM50365155 (preferred) 8-Chloro-2-methylquinazolin-4(1H)-one (source_name) BDBM50365155 (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:BDBM50365155 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365155 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID135742247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(Cl)cccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054149/BDB054149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054149/BDB054149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054149/BDB054149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054149/BDB054149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054149/BDB054149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50365155 IC50 2650 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1