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BDBM50176638

E3L047514
Internal ID: BDB047514
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047514/BDB047514.sdf
Basic Properties
Compound ID
E3L047514
Internal ID
BDB047514
Molecular formula
C24H22F3NO4
Molecular weight
445.437000
Exact mass
445.150093
XLogP
6.0800
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
ISTCWLKALCYQEN-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCc3nc(-c4ccccc4)oc3C(F)(F)F)ccc21
Aliases
BDBM50176638 (preferred) 2-(5-((2-phenyl-5-(trifluoromethyl)oxazol-4-yl)methoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176638 (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:BDBM50176638 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176638 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176638 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID44406263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCc3nc(-c4ccccc4)oc3C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047514/BDB047514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047514/BDB047514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047514/BDB047514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047514/BDB047514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047514/BDB047514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176638 EC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176638 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1