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BDBM50312429

E3L052026
Internal ID: BDB052026
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052026/BDB052026.sdf
Basic Properties
Compound ID
E3L052026
Internal ID
BDB052026
Molecular formula
C32H29F3N2O7
Molecular weight
610.585000
Exact mass
610.192686
XLogP
6.8841
TPSA
111.3300
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
EC50 unknown 1150.00000000 nM
2 activity record(s) imported
InChIKey
AXPDGDWWEWKWCL-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
Aliases
BDBM50312429 (preferred) 2-(4-((4-(4-(Piperidin-1-yl)phenyl)-5-(4-(trifluoromethoxy)-phenyl)oxazol-2-yl)methoxy)-2-methylphenoxy)acetic Acid (source_name) BDBM50312429 (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:BDBM50312429 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312429 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312429 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID46878781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052026/BDB052026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052026/BDB052026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052026/BDB052026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052026/BDB052026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052026/BDB052026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312429 EC50 1150 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312429 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1