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BDBM50392674

E3L054966
Internal ID: BDB054966
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054966/BDB054966.sdf
Basic Properties
Compound ID
E3L054966
Internal ID
BDB054966
Molecular formula
C15H20N2O4S3
Molecular weight
388.536000
Exact mass
388.058520
XLogP
3.0316
TPSA
85.3600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
WVBNWMVLFVQWGO-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O
Aliases
BDBM50392674 (preferred) 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide (source_name) BDBM50392674 (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:BDBM50392674 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392674 Open - 10.1016/j.ejmech.2012.10.019 PMID: 23137448
PubChem CID71453153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054966/BDB054966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054966/BDB054966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054966/BDB054966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054966/BDB054966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054966/BDB054966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392674 IC50 8870 nM Low DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392674 IC50 480 nM Moderate DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1