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4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide

E3L044840
Internal ID: BDB044840
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044840/BDB044840.sdf
Basic Properties
Compound ID
E3L044840
Internal ID
BDB044840
Molecular formula
C16H19NO3S
Molecular weight
305.399000
Exact mass
305.108564
XLogP
3.4213
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 < 25119.00000000 nM
4 activity record(s) imported
InChIKey
FQUAFMNPXPXOJE-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
Aliases
BDBM50044849 (preferred) 4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide (source_name) BDBM50044849 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50044849 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50044849 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044849 Open - 10.1016/j.bmcl.2014.05.012 PMID: 24881566
PubChem CID743974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044840/BDB044840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044840/BDB044840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044840/BDB044840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044840/BDB044840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044840/BDB044840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50044849 IC50 <25119 nM Uncertain DOI: 10.1016/j.bmcl.2014.05.012
PMID: 24881566 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50044849 IC50 <25119 nM Uncertain DOI: 10.1016/j.bmcl.2014.05.012
PMID: 24881566 		2 source records