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BDBM50101114

E3L045748
Internal ID: BDB045748
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045748/BDB045748.sdf
Basic Properties
Compound ID
E3L045748
Internal ID
BDB045748
Molecular formula
C13H8FNO4S
Molecular weight
293.275000
Exact mass
293.015807
XLogP
2.0671
TPSA
87.2300
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
QVLLIIKSJSAYEC-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(S(=O)(=O)O)ccc2c2ccc(F)cc12
Aliases
BDBM50101114 (preferred) 8-Fluoro-6-oxo-5,6-dihydro-phenanthridine-3-sulfonic acid (source_name) BDBM50101114 (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:BDBM50101114 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101114 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID10085758 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(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045748/BDB045748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045748/BDB045748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045748/BDB045748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045748/BDB045748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045748/BDB045748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101114 IC50 10 nM Very high DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1