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BDBM232292

E3L011130
Internal ID: BDB011130
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB011130/BDB011130.sdf
Basic Properties
Compound ID
E3L011130
Internal ID
BDB011130
Molecular formula
C24H27NO4
Molecular weight
393.483000
Exact mass
393.194008
XLogP
5.1595
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
PTVFLCJAEFSYPQ-UHFFFAOYSA-N
SMILES
CCc1cc(OCCc2nc(-c3ccc(C)cc3)oc2C)ccc1CCC(=O)O
Aliases
BDBM232292 (preferred) 3-[2-Ethyl-4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM232292 (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:BDBM232292 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM232292 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM232292 Open - 10.7270/Q21Z438X
PubChem CID54769542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(OCCc2nc(-c3ccc(C)cc3)oc2C)ccc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011130/BDB011130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011130/BDB011130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011130/BDB011130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011130/BDB011130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011130/BDB011130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM232292 EC50 1175 nM Low DOI: 10.7270/Q21Z438X 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM232292 EC50 4 nM Very high DOI: 10.7270/Q21Z438X 1