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BDBM50133666

E3L046444
Internal ID: BDB046444
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046444/BDB046444.sdf
Basic Properties
Compound ID
E3L046444
Internal ID
BDB046444
Molecular formula
C28H35NO4S
Molecular weight
481.658000
Exact mass
481.228680
XLogP
6.7322
TPSA
71.5500
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 46.00000000 nM
5 activity record(s) imported
InChIKey
FHOLKEDFOWSHBF-UHFFFAOYSA-N
SMILES
CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
Aliases
BDBM50133666 (preferred) 5-{3-[3-(4-Cyclohexylmethyl-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50133666 (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:BDBM50133666 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50133666 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50133666 Open - 10.1016/s0960-894x(03)00785-6; 10.1016/j.ejmech.2011.03.040 PMID: 14505666; 21482446
PubChem CID91932653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046444/BDB046444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046444/BDB046444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046444/BDB046444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046444/BDB046444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046444/BDB046444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133666 IC50 46 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133666 EC50 76 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133666 IC50 59 nM High DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133666 IC50 59 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133666 EC50 80 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1