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BDBM50155329

E3L047002
Internal ID: BDB047002
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047002/BDB047002.sdf
Basic Properties
Compound ID
E3L047002
Internal ID
BDB047002
Molecular formula
C21H14ClN3O5S3
Molecular weight
520.013000
Exact mass
518.978411
XLogP
5.1964
TPSA
119.2700
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 820.00000000 nM
1 activity record(s) imported
InChIKey
WDCWBKBCOONBOQ-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
Aliases
BDBM50155329 (preferred) 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonyl-2-phenylacetamide (source_name) BDBM50155329 (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:BDBM50155329 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155329 Open - 10.1016/j.ejmech.2016.02.064 PMID: 26974385
PubChem CID127034100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047002/BDB047002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047002/BDB047002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047002/BDB047002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047002/BDB047002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047002/BDB047002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50155329 IC50 820 nM Moderate DOI: 10.1016/j.ejmech.2016.02.064
PMID: 26974385 		1