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BDBM50392671

E3L054963
Internal ID: BDB054963
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054963/BDB054963.sdf
Basic Properties
Compound ID
E3L054963
Internal ID
BDB054963
Molecular formula
C13H16N2O4S3
Molecular weight
360.482000
Exact mass
360.027220
XLogP
2.2514
TPSA
85.3600
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 1590.00000000 nM
1 activity record(s) imported
InChIKey
JFVSEGVRRFTMCD-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(SC(C)C(=O)NS(C)(=O)=O)sc2c1
Aliases
BDBM50392671 (preferred) 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpropanamide (source_name) BDBM50392671 (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:BDBM50392671 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392671 Open - 10.1016/j.ejmech.2012.10.019 PMID: 23137448
PubChem CID71456672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc(SC(C)C(=O)NS(C)(=O)=O)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054963/BDB054963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054963/BDB054963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054963/BDB054963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054963/BDB054963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054963/BDB054963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392671 EC50 1590 nM Low DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1