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BDBM50103940

E3L045807
Internal ID: BDB045807
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045807/BDB045807.sdf
Basic Properties
Compound ID
E3L045807
Internal ID
BDB045807
Molecular formula
C23H20F6N2O5
Molecular weight
518.410000
Exact mass
518.127641
XLogP
5.7739
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 4.00000000 nM
9 activity record(s) imported
InChIKey
POVZJFCCQNWRJN-UHFFFAOYSA-N
SMILES
CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
Aliases
BDBM50103940 (preferred) 3-(4-((5-(3,5-Bis(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid (source_name) BDBM50103940 (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:BDBM50103940 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103940 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103940 Open - 10.1016/s0960-894x(01)00458-9; 10.1016/j.ejmech.2008.01.017; 10.1007/s00044-004-0110-y PMID: 11527737; 18321611
PubChem CID10098103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045807/BDB045807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045807/BDB045807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045807/BDB045807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045807/BDB045807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045807/BDB045807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103940 EC50 166725000 nM Low DOI: 10.1007/s00044-004-0110-y 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103940 EC50 6 nM Very high DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103940 EC50 4 nM Very high DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103940 EC50 6 nM Very high DOI: 10.1016/j.ejmech.2008.01.017
PMID: 18321611 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103940 EC50 32 nM High DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		3 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103940 EC50 32 nM High DOI: 10.1016/j.ejmech.2008.01.017
PMID: 18321611 		1