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BDBM50161664

E3L047118
Internal ID: BDB047118
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047118/BDB047118.sdf
Basic Properties
Compound ID
E3L047118
Internal ID
BDB047118
Molecular formula
C23H24O4
Molecular weight
364.441000
Exact mass
364.167459
XLogP
4.0956
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
MFQIQMISMHBYLM-BBXQBHCASA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2ccccc2)cc1)C(=O)O
Aliases
BDBM50161664 (preferred) (S)-2-Ethoxy-3-[4-((Z)-3-methyl-5-phenyl-pent-2-en-4-ynyloxy)-phenyl]-propionic acid (source_name) BDBM50161664 (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:BDBM50161664 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50161664 Open - 10.1016/j.bmcl.2004.12.084 PMID: 15713415
PubChem CID44389733 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(/C)C#Cc2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047118/BDB047118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047118/BDB047118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047118/BDB047118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047118/BDB047118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047118/BDB047118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50161664 EC50 300 nM Moderate DOI: 10.1016/j.bmcl.2004.12.084
PMID: 15713415 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50161664 EC50 600 nM Moderate DOI: 10.1016/j.bmcl.2004.12.084
PMID: 15713415 		1