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BDBM232289

E3L011127
Internal ID: BDB011127
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB011127/BDB011127.sdf
Basic Properties
Compound ID
E3L011127
Internal ID
BDB011127
Molecular formula
C23H22F3NO4
Molecular weight
433.426000
Exact mass
433.150093
XLogP
5.5615
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 692.00000000 nM
2 activity record(s) imported
InChIKey
ZSXWRVAUDGQQFR-UHFFFAOYSA-N
SMILES
CCc1cc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)ccc1CCC(=O)O
Aliases
BDBM232289 (preferred) 3-[2-Ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM232289 (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:BDBM232289 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM232289 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM232289 Open - 10.7270/Q21Z438X
PubChem CID54769319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)ccc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011127/BDB011127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011127/BDB011127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011127/BDB011127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011127/BDB011127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011127/BDB011127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM232289 EC50 5495 nM Low DOI: 10.7270/Q21Z438X 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM232289 EC50 692 nM Moderate DOI: 10.7270/Q21Z438X 1