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BDBM50127933

E3L046241
Internal ID: BDB046241
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046241/BDB046241.sdf
Basic Properties
Compound ID
E3L046241
Internal ID
BDB046241
Molecular formula
C27H26FNO5S
Molecular weight
495.572000
Exact mass
495.151572
XLogP
6.5408
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 60.00000000 nM
8 activity record(s) imported
InChIKey
DPMHGGSKVDTBJK-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
Aliases
BDBM50127933 (preferred) 5-(4-(3-(4-(4-Fluorophenoxy)-2-propylphenoxy)propoxy)phenyl)thiazolidine-2,4-dione (source_name) BDBM50127933 (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:BDBM50127933 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127933 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127933 Open - 10.1016/s0960-894x(03)00257-9; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmcl.2005.12.022; 10.1007/s00044-010-9428-9 PMID: 12729668; 21482446; 16384704
PubChem CID53772314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046241/BDB046241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046241/BDB046241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046241/BDB046241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046241/BDB046241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046241/BDB046241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127933 IC50 >50000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127933 EC50 >50000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127933 IC50 820 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127933 IC50 735 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127933 EC50 735 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127933 EC50 60 nM High DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127933 EC50 80 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127933 EC50 60 nM High DOI: 10.1007/s00044-010-9428-9 1