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1,2-Bis(4-ethoxyphenyl)ethane-1,2-dione

E3L000654
Internal ID: BDB000654
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000654/BDB000654.sdf
Basic Properties
Compound ID
E3L000654
Internal ID
BDB000654
Molecular formula
C18H18O4
Molecular weight
298.338000
Exact mass
298.120509
XLogP
3.5496
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
22 / 2
Activity summary
Ki unknown 1420.00000000 nM
1 activity record(s) imported
InChIKey
MINRQLDDFIBLCI-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(=O)C(=O)c2ccc(OCC)cc2)cc1
Aliases
BDBM22847 (preferred) 1,2-Bis(4-ethoxyphenyl)ethane-1,2-dione (source_name) BDBM22847 (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:BDBM22847 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22847 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID4369935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(=O)C(=O)c2ccc(OCC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000654/BDB000654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000654/BDB000654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000654/BDB000654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000654/BDB000654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000654/BDB000654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22847 Ki 1420 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1