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BDBM50156527

E3L047023
Internal ID: BDB047023
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047023/BDB047023.sdf
Basic Properties
Compound ID
E3L047023
Internal ID
BDB047023
Molecular formula
C32H35NO5
Molecular weight
513.634000
Exact mass
513.251523
XLogP
7.0338
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
KKXGQUOGYDUWOF-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
Aliases
BDBM50156527 (preferred) 2-(4-tert-Butyl-phenoxy)-2-methyl-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (source_name) BDBM50156527 (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:BDBM50156527 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50156527 Open - 10.1016/j.bmcl.2004.09.031 PMID: 15546740
PubChem CID22339979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047023/BDB047023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047023/BDB047023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047023/BDB047023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047023/BDB047023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047023/BDB047023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50156527 IC50 149 nM Moderate DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50156527 EC50 11 nM High DOI: 10.1016/j.bmcl.2004.09.031
PMID: 15546740 		1