< Back to small molecule database

N-(3-acetylphenyl)-3,5-dimethyl-4-isoxazolesulfonamide

E3L002040
Internal ID: BDB002040
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002040/BDB002040.sdf
Basic Properties
Compound ID
E3L002040
Internal ID
BDB002040
Molecular formula
C13H14N2O4S
Molecular weight
294.332000
Exact mass
294.067428
XLogP
2.2948
TPSA
89.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MZVWVVRFDDLKPE-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1
Aliases
BDBM40373 (preferred) N-(3-acetylphenyl)-3,5-dimethyl-4-isoxazolesulfonamide (source_name) BDBM40373 (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:BDBM40373 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40373 Open - 10.7270/Q2BC3WZZ
PubChem CID3245061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002040/BDB002040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002040/BDB002040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002040/BDB002040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002040/BDB002040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002040/BDB002040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40373 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1