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1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione

E3L000564
Internal ID: BDB000564
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000564/BDB000564.sdf
Basic Properties
Compound ID
E3L000564
Internal ID
BDB000564
Molecular formula
C18H20N2O2
Molecular weight
296.370000
Exact mass
296.152478
XLogP
2.8842
TPSA
40.6200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AVFUVYIDYFXFSX-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1
Aliases
BDBM22757 (preferred) 1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione (source_name) BDBM22757 (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:BDBM22757 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22757 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID222570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000564/BDB000564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000564/BDB000564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000564/BDB000564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000564/BDB000564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000564/BDB000564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22757 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1