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1,2-Bis(4-methylphenyl)-1,2-ethanedione

E3L000547
Internal ID: BDB000547
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000547/BDB000547.sdf
Basic Properties
Compound ID
E3L000547
Internal ID
BDB000547
Molecular formula
C16H14O2
Molecular weight
238.286000
Exact mass
238.099380
XLogP
3.3690
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
BCWCEHMHCDCJAD-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
Aliases
BDBM22740 (preferred) 1,2-Bis(4-methylphenyl)-1,2-ethanedione (source_name) BDBM22740 (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:BDBM22740 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22740 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID76996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000547/BDB000547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000547/BDB000547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000547/BDB000547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000547/BDB000547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000547/BDB000547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22740 Ki 60 nM High DOI: 10.1021/jm049011j
PMID: 15828829 		1