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BDBM50155328

E3L047001
Internal ID: BDB047001
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047001/BDB047001.sdf
Basic Properties
Compound ID
E3L047001
Internal ID
BDB047001
Molecular formula
C25H22ClN3O4S3
Molecular weight
560.122000
Exact mass
559.046097
XLogP
5.9679
TPSA
105.2300
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
OFWQXRRKNTZPHY-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
Aliases
BDBM50155328 (preferred) N-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoylsulfamoyl]phenyl]benzamide (source_name) BDBM50155328 (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:BDBM50155328 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155328 Open - 10.1016/j.ejmech.2016.02.064 PMID: 26974385
PubChem CID127033834 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(NC(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047001/BDB047001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047001/BDB047001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047001/BDB047001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047001/BDB047001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047001/BDB047001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50155328 IC50 4500 nM Low DOI: 10.1016/j.ejmech.2016.02.064
PMID: 26974385 		1