< Back to small molecule database

4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]benzamide

E3L056506
Internal ID: BDB056506
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056506/BDB056506.sdf
Basic Properties
Compound ID
E3L056506
Internal ID
BDB056506
Molecular formula
C19H18N4O3
Molecular weight
350.378000
Exact mass
350.137890
XLogP
1.9834
TPSA
117.9400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
NFBSXZZAPIDCJD-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1
Aliases
BDBM50445847 (preferred) 4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]benzamide (source_name) BDBM50445847 (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:BDBM50445847 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445847 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID135689567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056506/BDB056506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056506/BDB056506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056506/BDB056506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056506/BDB056506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056506/BDB056506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445847 IC50 4700 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1