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BDBM50127928

E3L046236
Internal ID: BDB046236
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046236/BDB046236.sdf
Basic Properties
Compound ID
E3L046236
Internal ID
BDB046236
Molecular formula
C28H29NO5S
Molecular weight
491.609000
Exact mass
491.176644
XLogP
6.6477
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 340.00000000 nM
6 activity record(s) imported
InChIKey
UHJLTIUQUBKHOR-UHFFFAOYSA-N
SMILES
CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
Aliases
BDBM50127928 (preferred) 5-{4-[3-(2-Isobutyl-4-phenoxy-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50127928 (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:BDBM50127928 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127928 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127928 Open - 10.1016/s0960-894x(03)00257-9; 10.1016/j.bmc.2012.04.005 PMID: 12729668; 22564380
PubChem CID91932574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046236/BDB046236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046236/BDB046236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046236/BDB046236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046236/BDB046236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046236/BDB046236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127928 IC50 340 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127928 IC50 340 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127928 IC50 480 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127928 IC50 480 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1