< Back to small molecule database

BDBM50164214

E3L047143
Internal ID: BDB047143
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047143/BDB047143.sdf
Basic Properties
Compound ID
E3L047143
Internal ID
BDB047143
Molecular formula
C17H20F3NO4
Molecular weight
359.344000
Exact mass
359.134443
XLogP
4.6035
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 620.00000000 nM
3 activity record(s) imported
InChIKey
FQVCFJZTNNIPMH-UHFFFAOYSA-N
SMILES
CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)C(=O)O
Aliases
BDBM50164214 (preferred) 2-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propionic acid (source_name) BDBM50164214 (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:BDBM50164214 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50164214 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164214 Open - 10.1021/jm048993p PMID: 15801817
PubChem CID9924989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047143/BDB047143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047143/BDB047143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047143/BDB047143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047143/BDB047143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047143/BDB047143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164214 IC50 1030 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164214 EC50 620 nM Moderate DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50164214 IC50 >10000 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1