< Back to small molecule database

BDBM50155324

E3L046997
Internal ID: BDB046997
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046997/BDB046997.sdf
Basic Properties
Compound ID
E3L046997
Internal ID
BDB046997
Molecular formula
C18H16ClN3O5S3
Molecular weight
485.996000
Exact mass
484.994061
XLogP
4.6238
TPSA
119.2700
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 850.00000000 nM
1 activity record(s) imported
InChIKey
BEIQSAXXWHREFS-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM50155324 (preferred) 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide (source_name) BDBM50155324 (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:BDBM50155324 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155324 Open - 10.1016/j.ejmech.2016.02.064 PMID: 26974385
PubChem CID127032267 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([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046997/BDB046997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046997/BDB046997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046997/BDB046997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046997/BDB046997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046997/BDB046997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50155324 IC50 850 nM Moderate DOI: 10.1016/j.ejmech.2016.02.064
PMID: 26974385 		1