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2-[2-Oxo-2-(1-phenylethylamino)ethoxy]benzamide

E3L056489
Internal ID: BDB056489
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056489/BDB056489.sdf
Basic Properties
Compound ID
E3L056489
Internal ID
BDB056489
Molecular formula
C17H18N2O3
Molecular weight
298.342000
Exact mass
298.131742
XLogP
2.0417
TPSA
81.4200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
KZDPTWDIZUIIEX-UHFFFAOYSA-N
SMILES
CC(NC(=O)COc1ccccc1C(N)=O)c1ccccc1
Aliases
BDBM50445830 (preferred) 2-[2-Oxo-2-(1-phenylethylamino)ethoxy]benzamide (source_name) BDBM50445830 (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:BDBM50445830 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445830 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID16545097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)COc1ccccc1C(N)=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056489/BDB056489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056489/BDB056489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056489/BDB056489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056489/BDB056489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056489/BDB056489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445830 IC50 820 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1