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BDBM50155448

E3L047007
Internal ID: BDB047007
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047007/BDB047007.sdf
Basic Properties
Compound ID
E3L047007
Internal ID
BDB047007
Molecular formula
C21H27NO4S
Molecular weight
389.517000
Exact mass
389.166079
XLogP
3.9937
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 8800.00000000 nM
1 activity record(s) imported
InChIKey
HUSNVMXZVOLEMR-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(OCCCC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)c1
Aliases
BDBM50155448 (preferred) N-(benzenesulfonyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (source_name) BDBM50155448 (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:BDBM50155448 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155448 Open - 10.1016/j.ejmech.2016.02.064 PMID: 26974385
PubChem CID127030271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(OCCCC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047007/BDB047007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047007/BDB047007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047007/BDB047007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047007/BDB047007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047007/BDB047007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50155448 IC50 8800 nM Low DOI: 10.1016/j.ejmech.2016.02.064
PMID: 26974385 		1