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BDBM50312448

E3L052045
Internal ID: BDB052045
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052045/BDB052045.sdf
Basic Properties
Compound ID
E3L052045
Internal ID
BDB052045
Molecular formula
C27H25NO6S
Molecular weight
491.565000
Exact mass
491.140259
XLogP
5.8451
TPSA
87.1100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
PMBPROKPTKOWSA-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
Aliases
BDBM50312448 (preferred) {4-[4,5-Bis(4-methoxyphenyl)thiazol-2-ylmethoxy]-2-methylphenoxy}acetic Acid (source_name) BDBM50312448 (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:BDBM50312448 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312448 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312448 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44626689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052045/BDB052045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052045/BDB052045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052045/BDB052045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052045/BDB052045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052045/BDB052045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312448 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312448 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1