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BDBM50155323

E3L046996
Internal ID: BDB046996
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046996/BDB046996.sdf
Basic Properties
Compound ID
E3L046996
Internal ID
BDB046996
Molecular formula
C18H16Cl2N2O3S3
Molecular weight
475.444000
Exact mass
473.970011
XLogP
5.3690
TPSA
76.1300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 6860.00000000 nM
1 activity record(s) imported
InChIKey
XCIDZOGXCAZSLE-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
Aliases
BDBM50155323 (preferred) 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)sulfonylpentanamide (source_name) BDBM50155323 (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:BDBM50155323 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155323 Open - 10.1016/j.ejmech.2016.02.064 PMID: 26974385
PubChem CID127032266 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(=O)(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046996/BDB046996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046996/BDB046996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046996/BDB046996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046996/BDB046996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046996/BDB046996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50155323 IC50 6860 nM Low DOI: 10.1016/j.ejmech.2016.02.064
PMID: 26974385 		1