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(S)-3-Phenyl-2-(4-thiophen-2-yl-phenoxy)-propionic acid

E3L047343
Internal ID: BDB047343
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047343/BDB047343.sdf
Basic Properties
Compound ID
E3L047343
Internal ID
BDB047343
Molecular formula
C19H16O3S
Molecular weight
324.401000
Exact mass
324.082015
XLogP
4.4898
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 900.00000000 nM
2 activity record(s) imported
InChIKey
YKJSCTKQOKFGSG-KRWDZBQOSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1
Aliases
BDBM50171900 (preferred) (S)-3-Phenyl-2-(4-thiophen-2-yl-phenoxy)-propionic acid (source_name) BDBM50171900 (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:BDBM50171900 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171900 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171900 Open - 10.1021/jm0502844 PMID: 16107150
PubChem CID11438721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047343/BDB047343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047343/BDB047343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047343/BDB047343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047343/BDB047343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047343/BDB047343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171900 EC50 900 nM Moderate DOI: 10.1021/jm0502844
PMID: 16107150 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171900 EC50 1600 nM Low DOI: 10.1021/jm0502844
PMID: 16107150 		1