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BDBM50122346

E3L046137
Internal ID: BDB046137
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046137/BDB046137.sdf
Basic Properties
Compound ID
E3L046137
Internal ID
BDB046137
Molecular formula
C30H28O5
Molecular weight
468.549000
Exact mass
468.193674
XLogP
6.4895
TPSA
68.9000
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
XHKNGLNAUZPBHP-NNAGEYCMSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
Aliases
BDBM50122346 (preferred) (S)-2-Ethoxy-3-{4-[(E)-3-(4-furan-2-yl-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid (source_name) BDBM50122346 (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:BDBM50122346 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50122346 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122346 Open - 10.1016/s0960-894x(02)00881-8 PMID: 12482434
PubChem CID44321284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046137/BDB046137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046137/BDB046137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046137/BDB046137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046137/BDB046137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046137/BDB046137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122346 EC50 300 nM Moderate DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122346 EC50 800 nM Moderate DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1