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Pratol

E3L003757
Internal ID: BDB003757
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB003757/BDB003757.sdf
Basic Properties
Compound ID
E3L003757
Internal ID
BDB003757
Molecular formula
C16H12O4
Molecular weight
268.268000
Exact mass
268.073559
XLogP
3.1742
TPSA
59.6700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SQVXWIUVAILQRH-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
Aliases
BDBM85573 (preferred) Pratol (source_name) BDBM85573 (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:BDBM85573 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM85573 Open - 10.1021/jm3018783 PMID: 23574272
PubChem CID5320693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003757/BDB003757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003757/BDB003757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003757/BDB003757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003757/BDB003757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003757/BDB003757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM85573 IC50 >100000 nM Low DOI: 10.1021/jm3018783
PMID: 23574272 		1