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3-Bromobenzamide

E3L045858
Internal ID: BDB045858
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045858/BDB045858.sdf
Basic Properties
Compound ID
E3L045858
Internal ID
BDB045858
Molecular formula
C7H6BrNO
Molecular weight
200.035000
Exact mass
198.963276
XLogP
1.5480
TPSA
43.0900
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
10 / 1
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
ODJFDWIECLJWSR-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc(Br)c1
Aliases
BDBM50106197 (preferred) 3-Bromobenzamide (source_name) BDBM50106197 (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:BDBM50106197 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106197 Open - 10.1021/jm010116l PMID: 11689065
PubChem CID89807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045858/BDB045858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045858/BDB045858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045858/BDB045858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045858/BDB045858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045858/BDB045858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106197 IC50 55000 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1