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BDBM50127926

E3L046234
Internal ID: BDB046234
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046234/BDB046234.sdf
Basic Properties
Compound ID
E3L046234
Internal ID
BDB046234
Molecular formula
C27H26ClNO5S
Molecular weight
512.027000
Exact mass
511.122022
XLogP
7.0551
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 430.00000000 nM
5 activity record(s) imported
InChIKey
DMVBZCZXSQAMQH-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1Cl
Aliases
BDBM50127926 (preferred) 5-{3-Chloro-4-[3-(4-phenoxy-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50127926 (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:BDBM50127926 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127926 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127926 Open - 10.1016/s0960-894x(03)00257-9; 10.1007/s00044-010-9428-9 PMID: 12729668
PubChem CID53768267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046234/BDB046234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046234/BDB046234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046234/BDB046234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046234/BDB046234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046234/BDB046234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127926 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:BDBM50127926 EC50 >3000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127926 IC50 430 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127926 EC50 700 nM Moderate DOI: 10.1007/s00044-010-9428-9 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127926 EC50 700 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1