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3,8-dinitrophenanthridin-6(5H)-one

E3L045756
Internal ID: BDB045756
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045756/BDB045756.sdf
Basic Properties
Compound ID
E3L045756
Internal ID
BDB045756
Molecular formula
C13H7N3O5
Molecular weight
285.215000
Exact mass
285.038570
XLogP
2.4977
TPSA
119.1400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 35000.00000000 nM
1 activity record(s) imported
InChIKey
NFQCBMOTZZLRCE-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc12
Aliases
BDBM50101122 (preferred) 3,8-dinitrophenanthridin-6(5H)-one (source_name) BDBM50101122 (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:BDBM50101122 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101122 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID276231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045756/BDB045756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045756/BDB045756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045756/BDB045756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045756/BDB045756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045756/BDB045756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101122 IC50 35000 nM Low DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1