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BDBM50111008

E3L045997
Internal ID: BDB045997
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045997/BDB045997.sdf
Basic Properties
Compound ID
E3L045997
Internal ID
BDB045997
Molecular formula
C23H22N2O4S
Molecular weight
422.506000
Exact mass
422.130028
XLogP
4.8597
TPSA
88.3500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 269.00000000 nM
2 activity record(s) imported
InChIKey
BXZHDYPSVZQZHE-UHFFFAOYSA-N
SMILES
Cc1sc(-c2ccccc2)nc1COc1ccc(CCCc2oc(=O)[nH]c2O)cc1
Aliases
BDBM50111008 (preferred) 5-{3-[4-(5-Methyl-2-phenyl-thiazol-4-ylmethoxy)-phenyl]-propyl}-oxazolidine-2,4-dione (source_name) BDBM50111008 (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:BDBM50111008 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50111008 Open - 10.1021/jm010490l PMID: 11906293
PubChem CID53707174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(-c2ccccc2)nc1COc1ccc(CCCc2oc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045997/BDB045997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045997/BDB045997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045997/BDB045997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045997/BDB045997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045997/BDB045997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50111008 EC50 269 nM Moderate DOI: 10.1021/jm010490l
PMID: 11906293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50111008 EC50 813 nM Moderate DOI: 10.1021/jm010490l
PMID: 11906293 		1