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BDBM50349811

E3L053553
Internal ID: BDB053553
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053553/BDB053553.sdf
Basic Properties
Compound ID
E3L053553
Internal ID
BDB053553
Molecular formula
C21H23NO5S
Molecular weight
401.484000
Exact mass
401.129694
XLogP
4.3652
TPSA
81.7900
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 0.05000000 nM
2 activity record(s) imported
InChIKey
MDURWMBTDAVDFG-SFHVURJKSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCc2nc(-c3cccs3)oc2C)cc1)C(=O)O
Aliases
BDBM50349811 (preferred) (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50349811 (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:BDBM50349811 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50349811 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349811 Open - 10.1016/j.bmcl.2011.03.020 PMID: 21450468
PubChem CID56669689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OCCc2nc(-c3cccs3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053553/BDB053553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053553/BDB053553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053553/BDB053553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053553/BDB053553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053553/BDB053553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349811 EC50 0.1 nM Very high DOI: 10.1016/j.bmcl.2011.03.020
PMID: 21450468 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50349811 EC50 0.05 nM Very high DOI: 10.1016/j.bmcl.2011.03.020
PMID: 21450468 		1