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BDBM50145718

E3L046669
Internal ID: BDB046669
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046669/BDB046669.sdf
Basic Properties
Compound ID
E3L046669
Internal ID
BDB046669
Molecular formula
C28H33NO5
Molecular weight
463.574000
Exact mass
463.235873
XLogP
6.1170
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 9.00000000 nM
4 activity record(s) imported
InChIKey
OYRNUVYEOVJEPD-UHFFFAOYSA-N
SMILES
Cc1oc(C2CCCCC2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
Aliases
BDBM50145718 (preferred) 3-{4-[2-(2-Cyclohexyl-5-methyl-oxazol-4-yl)-ethoxy]-phenyl}-2-methyl-2-phenoxy-propionic acid (source_name) BDBM50145718 (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:BDBM50145718 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145718 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145718 Open - 10.1021/jm0342616 PMID: 15115385
PubChem CID11374677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(C2CCCCC2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046669/BDB046669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046669/BDB046669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046669/BDB046669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046669/BDB046669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046669/BDB046669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145718 IC50 73 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145718 EC50 18 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145718 IC50 51 nM High DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145718 EC50 9 nM Very high DOI: 10.1021/jm0342616
PMID: 15115385 		1