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BDBM50312387

E3L051984
Internal ID: BDB051984
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051984/BDB051984.sdf
Basic Properties
Compound ID
E3L051984
Internal ID
BDB051984
Molecular formula
C26H23NO5S
Molecular weight
461.539000
Exact mass
461.129694
XLogP
5.8365
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
KDKFINPXKUDKGQ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccccc2)cc1
Aliases
BDBM50312387 (preferred) 2-(4-((5-(4-Methoxyphenyl)-4-phenylthiazol-2-yl)methoxy)-2-methylphenoxy)acetic acid (source_name) BDBM50312387 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312387 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312387 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312387 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051984/BDB051984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051984/BDB051984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051984/BDB051984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051984/BDB051984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051984/BDB051984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312387 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312387 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1