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2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine

E3L002840
Internal ID: BDB002840
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002840/BDB002840.sdf
Basic Properties
Compound ID
E3L002840
Internal ID
BDB002840
Molecular formula
C13H12FNS
Molecular weight
233.311000
Exact mass
233.067449
XLogP
3.5555
TPSA
12.8900
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LAGVFMQMEDEGPV-UHFFFAOYSA-N
SMILES
Fc1ccc(SCCc2ccccn2)cc1
Aliases
BDBM45710 (preferred) 2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine (source_name) BDBM45710 (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:BDBM45710 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45710 Open - 10.7270/Q21G0JQS
PubChem CID761521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(SCCc2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002840/BDB002840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002840/BDB002840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002840/BDB002840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002840/BDB002840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002840/BDB002840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45710 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1