< Back to small molecule database

BDBM50312408

E3L052005
Internal ID: BDB052005
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052005/BDB052005.sdf
Basic Properties
Compound ID
E3L052005
Internal ID
BDB052005
Molecular formula
C28H25NO5S
Molecular weight
487.577000
Exact mass
487.145344
XLogP
6.3399
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
AABWNUVUEHGWFW-OVCLIPMQSA-N
SMILES
COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2/C=C/c2ccccc2)cc1
Aliases
BDBM50312408 (preferred) 2-(4-((4-(4-Methoxyphenyl)-5-styrylthiazol-2-yl)methoxy)-2-methylphenoxy)acetic Acid (source_name) BDBM50312408 (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:BDBM50312408 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312408 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312408 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44628048 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/C=C/c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052005/BDB052005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052005/BDB052005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052005/BDB052005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052005/BDB052005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052005/BDB052005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312408 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312408 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1