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BDBM50148444

E3L046716
Internal ID: BDB046716
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046716/BDB046716.sdf
Basic Properties
Compound ID
E3L046716
Internal ID
BDB046716
Molecular formula
C23H22O6
Molecular weight
394.423000
Exact mass
394.141638
XLogP
3.7139
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
LOVYDWZWMHVHLJ-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
Aliases
BDBM50148444 (preferred) 2-(Methoxycarbonyl)-3-[4-[2-(2-naphthoxy)ethoxy]phenyl]propionic acid (source_name) BDBM50148444 (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:BDBM50148444 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148444 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148444 Open - 10.1016/j.bmcl.2004.04.053 PMID: 15177462
PubChem CID18442903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046716/BDB046716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046716/BDB046716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046716/BDB046716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046716/BDB046716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046716/BDB046716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148444 EC50 44 nM High DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148444 EC50 1120 nM Low DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1