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BDBM50127930

E3L046238
Internal ID: BDB046238
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046238/BDB046238.sdf
Basic Properties
Compound ID
E3L046238
Internal ID
BDB046238
Molecular formula
C32H35NO5S
Molecular weight
545.701000
Exact mass
545.223594
XLogP
8.0593
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 123.00000000 nM
3 activity record(s) imported
InChIKey
XLFIMPFGRCWOPJ-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
Aliases
BDBM50127930 (preferred) 5-(4-{3-[4-(4-Cyclopentyl-phenoxy)-2-propyl-phenoxy]-propoxy}-phenyl)-thiazolidine-2,4-dione (source_name) BDBM50127930 (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:BDBM50127930 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127930 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127930 Open - 10.1016/s0960-894x(03)00257-9; 10.1007/s00044-010-9428-9 PMID: 12729668
PubChem CID91932576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046238/BDB046238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046238/BDB046238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046238/BDB046238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046238/BDB046238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046238/BDB046238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127930 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:BDBM50127930 IC50 180 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127930 EC50 123 nM Moderate DOI: 10.1007/s00044-010-9428-9 1