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2-Nitro-6(5H)-phenanthridinone

E3L045761
Internal ID: BDB045761
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045761/BDB045761.sdf
Basic Properties
Compound ID
E3L045761
Internal ID
BDB045761
Molecular formula
C13H8N2O3
Molecular weight
240.218000
Exact mass
240.053492
XLogP
3.0018
TPSA
76.2600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 156.00000000 nM
2 activity record(s) imported
InChIKey
KLNFQJDLPUPRJZ-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc2nc(O)c3ccccc3c2c1
Aliases
BDBM50101127 (preferred) 2-Nitro-6(5H)-phenanthridinone (source_name) BDBM50101127 (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:BDBM50101127 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101127 Open - 10.1021/jm010116l; 10.1016/s0960-894x(01)00281-5 PMID: 11689065; 11425538
PubChem CID157180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc2nc(O)c3ccccc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045761/BDB045761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045761/BDB045761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045761/BDB045761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045761/BDB045761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045761/BDB045761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101127 IC50 350 nM Moderate DOI: 10.1021/jm010116l
PMID: 11689065 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101127 IC50 156 nM Moderate DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1