< Back to small molecule database

BDBM50164211

E3L047140
Internal ID: BDB047140
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047140/BDB047140.sdf
Basic Properties
Compound ID
E3L047140
Internal ID
BDB047140
Molecular formula
C15H16F3NO4
Molecular weight
331.290000
Exact mass
331.103143
XLogP
4.0411
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JYSPMAJXLWXDMZ-UHFFFAOYSA-N
SMILES
CCCc1c(OC(C)(C)C(=O)O)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50164211 (preferred) 2-Methyl-2-(7-propyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propionic acid (source_name) BDBM50164211 (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:BDBM50164211 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50164211 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164211 Open - 10.1021/jm048993p PMID: 15801817
PubChem CID11416269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OC(C)(C)C(=O)O)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047140/BDB047140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047140/BDB047140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047140/BDB047140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047140/BDB047140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047140/BDB047140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164211 IC50 >10000 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50164211 IC50 >10000 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1