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BDBM50445828

E3L056487
Internal ID: BDB056487
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056487/BDB056487.sdf
Basic Properties
Compound ID
E3L056487
Internal ID
BDB056487
Molecular formula
C21H22FN3O4
Molecular weight
399.422000
Exact mass
399.159434
XLogP
1.8548
TPSA
92.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
XYVRXYOQEBYRFY-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3C(N)=O)CC2)c(F)c1
Aliases
BDBM50445828 (preferred) 2-[2-[4-(4-Acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide (source_name) BDBM50445828 (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:BDBM50445828 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445828 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID24663409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3C(N)=O)CC2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056487/BDB056487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056487/BDB056487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056487/BDB056487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056487/BDB056487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056487/BDB056487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445828 IC50 280 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1