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4(1H)-Quinazolinone

E3L001011
Internal ID: BDB001011
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001011/BDB001011.sdf
Basic Properties
Compound ID
E3L001011
Internal ID
BDB001011
Molecular formula
C8H6N2O
Molecular weight
146.149000
Exact mass
146.048013
XLogP
0.9231
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 5750.00000000 nM
4 activity record(s) imported
InChIKey
QMNUDYFKZYBWQX-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2ccccc12
Aliases
BDBM27504 (preferred) 4(1H)-Quinazolinone (source_name) BDBM27504 (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:BDBM27504 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27504 Open - 10.1124/mol.108.048751; 10.1021/jm010116l; 10.1021/jm100012m; 10.1016/j.ejmech.2012.02.001 PMID: 18809672; 11689065; 20364863; 22365563
PubChem CID135408753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001011/BDB001011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001011/BDB001011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001011/BDB001011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001011/BDB001011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001011/BDB001011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27504 IC50 5888 nM Low DOI: 10.1124/mol.108.048751
PMID: 18809672 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27504 IC50 5750 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27504 IC50 15800 nM Low DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27504 IC50 9500 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1