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1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione

E3L000549
Internal ID: BDB000549
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000549/BDB000549.sdf
Basic Properties
Compound ID
E3L000549
Internal ID
BDB000549
Molecular formula
C15H12O3
Molecular weight
240.258000
Exact mass
240.078644
XLogP
2.7608
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
NTINAJCDYRYMML-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(=O)c2ccccc2)cc1
Aliases
BDBM22742 (preferred) 1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione (source_name) BDBM22742 (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:BDBM22742 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22742 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID31494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000549/BDB000549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000549/BDB000549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000549/BDB000549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000549/BDB000549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000549/BDB000549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22742 Ki 10 nM Very high DOI: 10.1021/jm049011j
PMID: 15828829 		1