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BDBM232291

E3L011129
Internal ID: BDB011129
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB011129/BDB011129.sdf
Basic Properties
Compound ID
E3L011129
Internal ID
BDB011129
Molecular formula
C27H33NO4
Molecular weight
435.564000
Exact mass
435.240959
XLogP
6.1486
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 89.00000000 nM
2 activity record(s) imported
InChIKey
JHXSNEXWUYGMLH-UHFFFAOYSA-N
SMILES
CCc1cc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1CCC(=O)O
Aliases
BDBM232291 (preferred) 3-[4-[2-[2-(4-Tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-ethylphenyl]propanoic acid (source_name) BDBM232291 (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:BDBM232291 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM232291 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM232291 Open - 10.7270/Q21Z438X
PubChem CID54769543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011129/BDB011129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011129/BDB011129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011129/BDB011129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011129/BDB011129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011129/BDB011129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM232291 EC50 5495 nM Low DOI: 10.7270/Q21Z438X 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM232291 EC50 89 nM High DOI: 10.7270/Q21Z438X 1