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BDBM50346490

E3L053324
Internal ID: BDB053324
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053324/BDB053324.sdf
Basic Properties
Compound ID
E3L053324
Internal ID
BDB053324
Molecular formula
C28H33NO4S
Molecular weight
479.642000
Exact mass
479.213030
XLogP
6.9569
TPSA
71.5500
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
SQPZWJRGUNXUDT-UHFFFAOYSA-N
SMILES
CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
Aliases
BDBM50346490 (preferred) (S)-5-(3-(3-(4-(cyclohexylidenemethyl)-2-propylphenoxy)propoxy)phenyl)thiazolidine-2,4-dione (source_name) BDBM50346490 (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:BDBM50346490 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346490 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID91932260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053324/BDB053324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053324/BDB053324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053324/BDB053324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053324/BDB053324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053324/BDB053324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346490 IC50 150 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1