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Benzyl sulfoxide

E3L000588
Internal ID: BDB000588
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000588/BDB000588.sdf
Basic Properties
Compound ID
E3L000588
Internal ID
BDB000588
Molecular formula
C14H14OS
Molecular weight
230.332000
Exact mass
230.076536
XLogP
3.1355
TPSA
23.0600
HBA / HBD
1 / 0
Rotatable bonds
4
Heavy atoms / rings
16 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HTMQZWFSTJVJEQ-UHFFFAOYSA-N
SMILES
[O-][S+](Cc1ccccc1)Cc1ccccc1
Aliases
BDBM22781 (preferred) Benzyl sulfoxide (source_name) BDBM22781 (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:BDBM22781 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22781 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID12116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O-][S+](Cc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000588/BDB000588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000588/BDB000588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000588/BDB000588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000588/BDB000588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000588/BDB000588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22781 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1