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BDBM50299256

E3L051429
Internal ID: BDB051429
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051429/BDB051429.sdf
Basic Properties
Compound ID
E3L051429
Internal ID
BDB051429
Molecular formula
C14H17NO3S2
Molecular weight
311.428000
Exact mass
311.064985
XLogP
4.0404
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 14800.00000000 nM
1 activity record(s) imported
InChIKey
SODWLPSYQPOBRP-UHFFFAOYSA-N
SMILES
CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)O
Aliases
BDBM50299256 (preferred) rac-2-[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]pentanoic Acid (source_name) BDBM50299256 (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:BDBM50299256 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299256 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID44479438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051429/BDB051429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051429/BDB051429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051429/BDB051429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051429/BDB051429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051429/BDB051429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299256 EC50 14800 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1