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BDBM50264339

E3L050278
Internal ID: BDB050278
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050278/BDB050278.sdf
Basic Properties
Compound ID
E3L050278
Internal ID
BDB050278
Molecular formula
C22H25NO4
Molecular weight
367.445000
Exact mass
367.178358
XLogP
3.8446
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 25100.00000000 nM
2 activity record(s) imported
InChIKey
HAMXNMHJIWXEJM-VGAJERRHSA-N
SMILES
CCO[C@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O
Aliases
BDBM50264339 (preferred) (2R)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (source_name) BDBM50264339 (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:BDBM50264339 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264339 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264339 Open - 10.1021/jm8003416 PMID: 18826205
PubChem CID25116957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050278/BDB050278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050278/BDB050278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050278/BDB050278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050278/BDB050278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050278/BDB050278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264339 EC50 44500 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264339 EC50 25100 nM Low DOI: 10.1021/jm8003416
PMID: 18826205 		1