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BDBM50127936

E3L046244
Internal ID: BDB046244
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046244/BDB046244.sdf
Basic Properties
Compound ID
E3L046244
Internal ID
BDB046244
Molecular formula
C24H21NO5S
Molecular weight
435.501000
Exact mass
435.114044
XLogP
5.4492
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 15000.00000000 nM
2 activity record(s) imported
InChIKey
SYZMDAZCXPOTBB-UHFFFAOYSA-N
SMILES
O=c1[nH]c(O)c(-c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)s1
Aliases
BDBM50127936 (preferred) 5-{4-[3-(4-Phenoxy-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50127936 (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:BDBM50127936 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127936 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127936 Open - 10.1016/s0960-894x(03)00257-9 PMID: 12729668
PubChem CID91932578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(O)c(-c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046244/BDB046244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046244/BDB046244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046244/BDB046244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046244/BDB046244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046244/BDB046244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127936 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:BDBM50127936 IC50 >15000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1