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BDBM50392676

E3L054968
Internal ID: BDB054968
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054968/BDB054968.sdf
Basic Properties
Compound ID
E3L054968
Internal ID
BDB054968
Molecular formula
C13H15ClN2O3S3
Molecular weight
378.928000
Exact mass
377.993333
XLogP
3.1422
TPSA
76.1300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 46500.00000000 nM
1 activity record(s) imported
InChIKey
YKKXAJDQMUZDKP-UHFFFAOYSA-N
SMILES
CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
Aliases
BDBM50392676 (preferred) 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-N-methylsulfonylbutanamide (source_name) BDBM50392676 (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:BDBM50392676 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392676 Open - 10.1016/j.ejmech.2012.10.019 PMID: 23137448
PubChem CID71453154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054968/BDB054968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054968/BDB054968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054968/BDB054968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054968/BDB054968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054968/BDB054968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392676 IC50 46500 nM Low DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1