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BDBM50349444

E3L053544
Internal ID: BDB053544
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053544/BDB053544.sdf
Basic Properties
Compound ID
E3L053544
Internal ID
BDB053544
Molecular formula
C20H22N2O4S3
Molecular weight
450.607000
Exact mass
450.074170
XLogP
4.4609
TPSA
85.3600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 31000.00000000 nM
1 activity record(s) imported
InChIKey
JIULGMLVCCXVLC-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(=O)(=O)c1ccccc1
Aliases
BDBM50349444 (preferred) N-(benzenesulfonyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]pentanamide (source_name) BDBM50349444 (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:BDBM50349444 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349444 Open - 10.1016/j.bmcl.2011.06.028 PMID: 21742490
PubChem CID56676845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053544/BDB053544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053544/BDB053544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053544/BDB053544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053544/BDB053544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053544/BDB053544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349444 IC50 31000 nM Low DOI: 10.1016/j.bmcl.2011.06.028
PMID: 21742490 		1