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1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-

E3L000538
Internal ID: BDB000538
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000538/BDB000538.sdf
Basic Properties
Compound ID
E3L000538
Internal ID
BDB000538
Molecular formula
C14H8Cl2O2
Molecular weight
279.122000
Exact mass
277.990135
XLogP
4.0590
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
XMAWUPHYEABFDR-UHFFFAOYSA-N
SMILES
O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Aliases
BDBM22731 (preferred) 1,2-Ethanedione, 1,2-bis(4-chlorophenyl)- (source_name) BDBM22731 (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:BDBM22731 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22731 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID18946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000538/BDB000538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000538/BDB000538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000538/BDB000538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000538/BDB000538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000538/BDB000538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22731 Ki 106 nM Moderate DOI: 10.1021/jm049011j
PMID: 15828829 		1