< Back to small molecule database

BDBM50127929

E3L046237
Internal ID: BDB046237
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046237/BDB046237.sdf
Basic Properties
Compound ID
E3L046237
Internal ID
BDB046237
Molecular formula
C28H26F3NO5S
Molecular weight
545.579000
Exact mass
545.148379
XLogP
7.4205
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
RIGZUHKYCKQAFT-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
Aliases
BDBM50127929 (preferred) 5-(4-{3-[2-Propyl-4-(4-trifluoromethyl-phenoxy)-phenoxy]-propoxy}-phenyl)-thiazolidine-2,4-dione (source_name) BDBM50127929 (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:BDBM50127929 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127929 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127929 Open - 10.1016/s0960-894x(03)00257-9 PMID: 12729668
PubChem CID91932575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046237/BDB046237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046237/BDB046237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046237/BDB046237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046237/BDB046237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046237/BDB046237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127929 IC50 >50000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127929 IC50 1800 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1