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1-(2-Fluorophenyl)-4-(propylsulfonyl)piperazine

E3L002047
Internal ID: BDB002047
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002047/BDB002047.sdf
Basic Properties
Compound ID
E3L002047
Internal ID
BDB002047
Molecular formula
C13H19FN2O2S
Molecular weight
286.372000
Exact mass
286.115127
XLogP
1.6875
TPSA
40.6200
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VIJDFUIVZNQXIB-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1
Aliases
BDBM40380 (preferred) 1-(2-Fluorophenyl)-4-(propylsulfonyl)piperazine (source_name) BDBM40380 (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:BDBM40380 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40380 Open - 10.7270/Q2BC3WZZ
PubChem CID2947309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002047/BDB002047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002047/BDB002047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002047/BDB002047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002047/BDB002047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002047/BDB002047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40380 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1