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1,2-Bis(2-methoxyphenyl)ethane-1,2-dione

E3L000653
Internal ID: BDB000653
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000653/BDB000653.sdf
Basic Properties
Compound ID
E3L000653
Internal ID
BDB000653
Molecular formula
C16H14O4
Molecular weight
270.284000
Exact mass
270.089209
XLogP
2.7694
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PYDAJROJMZJKFS-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)C(=O)c1ccccc1OC
Aliases
BDBM22846 (preferred) 1,2-Bis(2-methoxyphenyl)ethane-1,2-dione (source_name) BDBM22846 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22846 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22846 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID222475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)C(=O)c1ccccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000653/BDB000653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000653/BDB000653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000653/BDB000653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000653/BDB000653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000653/BDB000653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22846 Ki >100000 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1