< Back to small molecule database

N-(2-tert-butylsulfanylethyl)benzenesulfonamide

E3L001963
Internal ID: BDB001963
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001963/BDB001963.sdf
Basic Properties
Compound ID
E3L001963
Internal ID
BDB001963
Molecular formula
C12H19NO2S2
Molecular weight
273.423000
Exact mass
273.085721
XLogP
2.4966
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
17 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JZCSSWGQCGUTIB-UHFFFAOYSA-N
SMILES
CC(C)(C)SCCNS(=O)(=O)c1ccccc1
Aliases
BDBM37248 (preferred) N-(2-tert-butylsulfanylethyl)benzenesulfonamide (source_name) BDBM37248 (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:BDBM37248 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM37248 Open - 10.7270/Q21G0JQS
PubChem CID2277133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)SCCNS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001963/BDB001963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001963/BDB001963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001963/BDB001963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001963/BDB001963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001963/BDB001963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM37248 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1