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(R)-2-(5-methoxybenzo[d]thiazol-2-ylthio)propanoic acid

E3L051438
Internal ID: BDB051438
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051438/BDB051438.sdf
Basic Properties
Compound ID
E3L051438
Internal ID
BDB051438
Molecular formula
C11H11NO3S2
Molecular weight
269.347000
Exact mass
269.018035
XLogP
2.8701
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
EC50 unknown 57300.00000000 nM
1 activity record(s) imported
InChIKey
ZODJAFFPCGRBAV-ZCFIWIBFSA-N
SMILES
COc1ccc2sc(S[C@H](C)C(=O)O)nc2c1
Aliases
BDBM50299265 (preferred) (R)-2-(5-methoxybenzo[d]thiazol-2-ylthio)propanoic acid (source_name) BDBM50299265 (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:BDBM50299265 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299265 Open - 10.1021/jm900878u PMID: 19791744
PubChem CID44478643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2sc(S[C@H](C)C(=O)O)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051438/BDB051438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051438/BDB051438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051438/BDB051438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051438/BDB051438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051438/BDB051438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299265 EC50 57300 nM Low DOI: 10.1021/jm900878u
PMID: 19791744 		1