< Back to small molecule database

BDBM50263750

E3L050255
Internal ID: BDB050255
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050255/BDB050255.sdf
Basic Properties
Compound ID
E3L050255
Internal ID
BDB050255
Molecular formula
C25H31NO5
Molecular weight
425.525000
Exact mass
425.220223
XLogP
3.8955
TPSA
68.2300
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 3930.00000000 nM
2 activity record(s) imported
InChIKey
TUWOUVIQRZQVNZ-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)O
Aliases
BDBM50263750 (preferred) 2-ethoxy-3-(4-(2-(4-(2-methoxyphenyl)-5,6-dihydropyridin-1(2H)-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50263750 (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:BDBM50263750 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50263750 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50263750 Open - 10.1016/j.bmcl.2008.08.020 PMID: 18771917
PubChem CID44579291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050255/BDB050255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050255/BDB050255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050255/BDB050255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050255/BDB050255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050255/BDB050255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50263750 EC50 18100 nM Low DOI: 10.1016/j.bmcl.2008.08.020
PMID: 18771917 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50263750 EC50 3930 nM Low DOI: 10.1016/j.bmcl.2008.08.020
PMID: 18771917 		1