< Back to small molecule database

BDBM50161662

E3L047117
Internal ID: BDB047117
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047117/BDB047117.sdf
Basic Properties
Compound ID
E3L047117
Internal ID
BDB047117
Molecular formula
C24H28O8
Molecular weight
444.480000
Exact mass
444.178418
XLogP
3.6800
TPSA
111.5200
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
GWEHUZRNACUMAA-KJJQFQSISA-N
SMILES
CCO[C@@H](Cc1ccc(O/C=C\Oc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O
Aliases
BDBM50161662 (preferred) (S)-3-(4-{(Z)-2-[4-((R)-2-Carboxy-2-ethoxy-ethyl)-phenoxy]-vinyloxy}-phenyl)-2-ethoxy-propionic acid (source_name) BDBM50161662 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50161662 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50161662 Open - 10.1016/j.bmcl.2004.12.084 PMID: 15713415
PubChem CID44389800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(O/C=C\Oc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047117/BDB047117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047117/BDB047117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047117/BDB047117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047117/BDB047117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047117/BDB047117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50161662 EC50 15000 nM Low DOI: 10.1016/j.bmcl.2004.12.084
PMID: 15713415 		1