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4,4'-Dimethoxybenzil

E3L000550
Internal ID: BDB000550
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000550/BDB000550.sdf
Basic Properties
Compound ID
E3L000550
Internal ID
BDB000550
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 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
YNANGXWUZWWFKX-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
Aliases
BDBM22743 (preferred) 4,4'-Dimethoxybenzil (source_name) BDBM22743 (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:BDBM22743 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22743 Open - 10.1021/jm049011j; 10.1021/jm0706867 PMID: 15828829; 17941623
PubChem CID71043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000550/BDB000550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000550/BDB000550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000550/BDB000550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000550/BDB000550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000550/BDB000550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22743 Ki 70 nM High DOI: 10.1021/jm0706867
PMID: 17941623 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22743 Ki 70 nM High DOI: 10.1021/jm049011j
PMID: 15828829 		1