< Back to small molecule database

BDBM50155330

E3L047003
Internal ID: BDB047003
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047003/BDB047003.sdf
Basic Properties
Compound ID
E3L047003
Internal ID
BDB047003
Molecular formula
C16H16ClNO4S
Molecular weight
353.827000
Exact mass
353.048857
XLogP
3.0025
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
WCEYVPZRCMTKFO-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1
Aliases
BDBM50155330 (preferred) N-(benzenesulfonyl)-2-(4-chlorophenoxy)-2-methylpropanamide (source_name) BDBM50155330 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50155330 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155330 Open - 10.1016/j.ejmech.2016.02.064 PMID: 26974385
PubChem CID127034101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047003/BDB047003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047003/BDB047003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047003/BDB047003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047003/BDB047003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047003/BDB047003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50155330 IC50 650 nM Moderate DOI: 10.1016/j.ejmech.2016.02.064
PMID: 26974385 		1