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BDBM50312502

E3L052091
Internal ID: BDB052091
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052091/BDB052091.sdf
Basic Properties
Compound ID
E3L052091
Internal ID
BDB052091
Molecular formula
C29H26F3NO5S
Molecular weight
557.590000
Exact mass
557.148379
XLogP
7.1157
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 1090.00000000 nM
2 activity record(s) imported
InChIKey
WHYOEMGDHWLQND-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O
Aliases
BDBM50312502 (preferred) 2-Ethoxy-3-(4-(5-(4-(trifluoromethyl)phenyl)-4-(4-methoxyphenyl)thiazol-2-yl)methoxyphenyl)propanoic Acid (source_name) BDBM50312502 (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:BDBM50312502 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312502 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312502 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052091/BDB052091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052091/BDB052091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052091/BDB052091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052091/BDB052091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052091/BDB052091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312502 EC50 1090 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312502 EC50 1310 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1