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4-[(2-Fluorophenyl)methoxy]benzamide

E3L056833
Internal ID: BDB056833
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056833/BDB056833.sdf
Basic Properties
Compound ID
E3L056833
Internal ID
BDB056833
Molecular formula
C14H12FNO2
Molecular weight
245.253000
Exact mass
245.085207
XLogP
2.5036
TPSA
52.3200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ARHAVVDXPGTLBI-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(OCc2ccccc2F)cc1
Aliases
BDBM50452662 (preferred) 4-[(2-Fluorophenyl)methoxy]benzamide (source_name) BDBM50452662 (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:BDBM50452662 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50452662 Open - 10.1016/j.ejmech.2018.06.047 PMID: 30006177
PubChem CID8607850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(OCc2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056833/BDB056833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056833/BDB056833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056833/BDB056833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056833/BDB056833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056833/BDB056833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50452662 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2018.06.047
PMID: 30006177 		1