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6-oxo-5H-phenanthridine-3,8-disulfonic acid

E3L045742
Internal ID: BDB045742
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045742/BDB045742.sdf
Basic Properties
Compound ID
E3L045742
Internal ID
BDB045742
Molecular formula
C13H9NO7S2
Molecular weight
355.349000
Exact mass
354.982044
XLogP
1.1747
TPSA
141.6000
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DGNVEWQPTRAXEO-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(S(=O)(=O)O)ccc2c2ccc(S(=O)(=O)O)cc12
Aliases
BDBM50101107 (preferred) 6-oxo-5H-phenanthridine-3,8-disulfonic acid (source_name) BDBM50101107 (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:BDBM50101107 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101107 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID44291588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(S(=O)(=O)O)ccc2c2ccc(S(=O)(=O)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045742/BDB045742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045742/BDB045742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045742/BDB045742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045742/BDB045742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045742/BDB045742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101107 IC50 >100000 nM Low DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1