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BDBM50151000

E3L046828
Internal ID: BDB046828
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046828/BDB046828.sdf
Basic Properties
Compound ID
E3L046828
Internal ID
BDB046828
Molecular formula
C20H21NO3S
Molecular weight
355.459000
Exact mass
355.124215
XLogP
3.9167
TPSA
62.3200
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 580.00000000 nM
2 activity record(s) imported
InChIKey
NLVHTGONXUEUTD-UHFFFAOYSA-N
SMILES
CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1
Aliases
BDBM50151000 (preferred) 5-[[4-[2-(4-ethylphenyl)ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (source_name) BDBM50151000 (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:BDBM50151000 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151000 Open - 10.1021/jm030631e PMID: 15293980
PubChem CID91933038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046828/BDB046828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046828/BDB046828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046828/BDB046828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046828/BDB046828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046828/BDB046828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50151000 EC50 580 nM Moderate DOI: 10.1021/jm030631e
PMID: 15293980 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50151000 Ki 1200 nM Low DOI: 10.1021/jm030631e
PMID: 15293980 		1