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BDBM50445829

E3L056488
Internal ID: BDB056488
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056488/BDB056488.sdf
Basic Properties
Compound ID
E3L056488
Internal ID
BDB056488
Molecular formula
C18H14F3N3O4
Molecular weight
393.321000
Exact mass
393.093641
XLogP
2.1684
TPSA
101.7300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1060.00000000 nM
1 activity record(s) imported
InChIKey
RLEMJTLVDADDQZ-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCC(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
Aliases
BDBM50445829 (preferred) 2-[2-Oxo-2-[3-oxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-1-yl]ethoxy]benzamide (source_name) BDBM50445829 (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:BDBM50445829 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445829 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID26828969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCC(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056488/BDB056488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056488/BDB056488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056488/BDB056488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056488/BDB056488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056488/BDB056488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445829 IC50 1060 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1