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BDBM50602805

E3L062497
Internal ID: BDB062497
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062497/BDB062497.sdf
Basic Properties
Compound ID
E3L062497
Internal ID
BDB062497
Molecular formula
C22H16FNO4S
Molecular weight
409.438000
Exact mass
409.078407
XLogP
5.1448
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
ZWDWLYXUHHCRID-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(COc2cccc(-c3nc4ccccc4s3)c2)cc1F
Aliases
BDBM50602805 (preferred) 2-[4-[[3-(1,3-Benzothiazol-2-yl)phenoxy]methyl]-2-fluorophenoxy]acetic acid (source_name) BDBM50602805 (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:BDBM50602805 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602805 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168273292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(COc2cccc(-c3nc4ccccc4s3)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062497/BDB062497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062497/BDB062497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062497/BDB062497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062497/BDB062497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062497/BDB062497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602805 EC50 7800 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1