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BDBM50445844

E3L056503
Internal ID: BDB056503
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056503/BDB056503.sdf
Basic Properties
Compound ID
E3L056503
Internal ID
BDB056503
Molecular formula
C19H18N4O4
Molecular weight
366.377000
Exact mass
366.132805
XLogP
1.6770
TPSA
113.0600
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 760.00000000 nM
1 activity record(s) imported
InChIKey
VPVSZNPZWAHUMY-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1
Aliases
BDBM50445844 (preferred) 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-(4-acetamidophenyl)propanamide (source_name) BDBM50445844 (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:BDBM50445844 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445844 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID17564466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056503/BDB056503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056503/BDB056503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056503/BDB056503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056503/BDB056503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056503/BDB056503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445844 IC50 760 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1