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BDBM50392675

E3L054967
Internal ID: BDB054967
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054967/BDB054967.sdf
Basic Properties
Compound ID
E3L054967
Internal ID
BDB054967
Molecular formula
C13H15ClN2O3S3
Molecular weight
378.928000
Exact mass
377.993333
XLogP
3.2863
TPSA
76.1300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
PSOLULMELWKRFF-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Aliases
BDBM50392675 (preferred) 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide (source_name) BDBM50392675 (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:BDBM50392675 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392675 Open - 10.1016/j.ejmech.2012.10.019 PMID: 23137448
PubChem CID71460357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054967/BDB054967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054967/BDB054967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054967/BDB054967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054967/BDB054967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054967/BDB054967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392675 IC50 600 nM Moderate DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392675 IC50 890 nM Moderate DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1