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3-Nitrobenzamide

E3L045856
Internal ID: BDB045856
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045856/BDB045856.sdf
Basic Properties
Compound ID
E3L045856
Internal ID
BDB045856
Molecular formula
C7H6N2O3
Molecular weight
166.136000
Exact mass
166.037842
XLogP
0.6937
TPSA
86.2300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 1
Activity summary
IC50 unknown 160000.00000000 nM
1 activity record(s) imported
InChIKey
KWAYEPXDGHYGRW-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc([N+](=O)[O-])c1
Aliases
BDBM50106195 (preferred) 3-Nitrobenzamide (source_name) BDBM50106195 (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:BDBM50106195 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106195 Open - 10.1021/jm010116l PMID: 11689065
PubChem CID12576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045856/BDB045856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045856/BDB045856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045856/BDB045856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045856/BDB045856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045856/BDB045856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106195 IC50 160000 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1