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BDBM50349448

E3L053548
Internal ID: BDB053548
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053548/BDB053548.sdf
Basic Properties
Compound ID
E3L053548
Internal ID
BDB053548
Molecular formula
C21H15ClN2O3S3
Molecular weight
475.016000
Exact mass
473.993333
XLogP
5.2882
TPSA
76.1300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
HQBQTZGFLQRGDX-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1ccccc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
Aliases
BDBM50349448 (preferred) N-(benzenesulfonyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylacetamide (source_name) BDBM50349448 (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:BDBM50349448 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349448 Open - 10.1016/j.bmcl.2011.06.028 PMID: 21742490
PubChem CID53380706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1ccccc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053548/BDB053548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053548/BDB053548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053548/BDB053548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053548/BDB053548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053548/BDB053548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349448 IC50 6500 nM Low DOI: 10.1016/j.bmcl.2011.06.028
PMID: 21742490 		1