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6-Oxo-5,6-dihydro-phenanthridine-10-carboxylic acid

E3L045763
Internal ID: BDB045763
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045763/BDB045763.sdf
Basic Properties
Compound ID
E3L045763
Internal ID
BDB045763
Molecular formula
C14H9NO3
Molecular weight
239.230000
Exact mass
239.058243
XLogP
2.3795
TPSA
70.1600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
MGVLGZUCBGQQKX-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc2c(=O)[nH]c3ccccc3c12
Aliases
BDBM50101130 (preferred) 6-Oxo-5,6-dihydro-phenanthridine-10-carboxylic acid (source_name) BDBM50101130 (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:BDBM50101130 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101130 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID12494569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc2c(=O)[nH]c3ccccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045763/BDB045763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045763/BDB045763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045763/BDB045763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045763/BDB045763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045763/BDB045763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101130 IC50 >60000 nM Low DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1