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4,4'-Dimethoxybenzoin

E3L000567
Internal ID: BDB000567
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000567/BDB000567.sdf
Basic Properties
Compound ID
E3L000567
Internal ID
BDB000567
Molecular formula
C16H16O4
Molecular weight
272.300000
Exact mass
272.104859
XLogP
2.6201
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LRRQSCPPOIUNGX-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
Aliases
BDBM22760 (preferred) 4,4'-Dimethoxybenzoin (source_name) BDBM22760 (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:BDBM22760 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22760 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID95415 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/BDB000567/BDB000567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000567/BDB000567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000567/BDB000567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000567/BDB000567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000567/BDB000567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22760 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1