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BDBM50312466

E3L052062
Internal ID: BDB052062
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052062/BDB052062.sdf
Basic Properties
Compound ID
E3L052062
Internal ID
BDB052062
Molecular formula
C26H23NO4S2
Molecular weight
477.607000
Exact mass
477.106850
XLogP
6.8336
TPSA
68.6500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
ZSFPEKCUUMNHFE-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(Sc3cccc(C(C)C(=O)O)c3)sc2-c2ccc(OC)cc2)cc1
Aliases
BDBM50312466 (preferred) 2-(3-(4,5-Bis(4-methoxyphenyl)thiazol-2-ylthio)phenyl)propanoic acid (source_name) BDBM50312466 (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:BDBM50312466 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312466 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312466 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID46878645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(Sc3cccc(C(C)C(=O)O)c3)sc2-c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052062/BDB052062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052062/BDB052062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052062/BDB052062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052062/BDB052062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052062/BDB052062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312466 EC50 300 nM Moderate DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312466 EC50 2300 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1