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BDBM50299258

E3L051431
Internal ID: BDB051431
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051431/BDB051431.sdf
Basic Properties
Compound ID
E3L051431
Internal ID
BDB051431
Molecular formula
C12H13NO3S2
Molecular weight
283.374000
Exact mass
283.033685
XLogP
3.2602
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
EC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
VETOKHCXYIEOOU-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(SC(C)C(=O)O)sc2c1
Aliases
BDBM50299258 (preferred) rac-2-[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]propanoic Acid (source_name) BDBM50299258 (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:BDBM50299258 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299258 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID44478375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc(SC(C)C(=O)O)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051431/BDB051431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051431/BDB051431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051431/BDB051431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051431/BDB051431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051431/BDB051431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299258 EC50 9800 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1