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BDBM50156522

E3L047018
Internal ID: BDB047018
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047018/BDB047018.sdf
Basic Properties
Compound ID
E3L047018
Internal ID
BDB047018
Molecular formula
C35H33NO5
Molecular weight
547.651000
Exact mass
547.235873
XLogP
7.7117
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
BMQHLQSJYWHFHJ-UHFFFAOYSA-N
SMILES
Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1
Aliases
BDBM50156522 (preferred) 3-{4-[2-(2-Biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-phenyl}-2-methyl-2-p-tolyloxy-propionic acid (source_name) BDBM50156522 (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:BDBM50156522 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50156522 Open - 10.1016/j.bmcl.2004.09.031 PMID: 15546740
PubChem CID21084268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047018/BDB047018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047018/BDB047018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047018/BDB047018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047018/BDB047018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047018/BDB047018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50156522 IC50 375 nM Moderate DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50156522 EC50 39 nM High DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1