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2,2-Dimethoxy-2-phenylacetophenone

E3L000571
Internal ID: BDB000571
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000571/BDB000571.sdf
Basic Properties
Compound ID
E3L000571
Internal ID
BDB000571
Molecular formula
C16H16O3
Molecular weight
256.301000
Exact mass
256.109944
XLogP
3.0151
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KWVGIHKZDCUPEU-UHFFFAOYSA-N
SMILES
COC(OC)(C(=O)c1ccccc1)c1ccccc1
Aliases
BDBM22764 (preferred) 2,2-Dimethoxy-2-phenylacetophenone (source_name) BDBM22764 (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:BDBM22764 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22764 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID90571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(OC)(C(=O)c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000571/BDB000571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000571/BDB000571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000571/BDB000571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000571/BDB000571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000571/BDB000571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22764 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1