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BDBM50184664

E3L047798
Internal ID: BDB047798
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047798/BDB047798.sdf
Basic Properties
Compound ID
E3L047798
Internal ID
BDB047798
Molecular formula
C30H25F3O4
Molecular weight
506.520000
Exact mass
506.170494
XLogP
7.6986
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
MDCHNYCJVBTPBK-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
Aliases
BDBM50184664 (preferred) 2-[2-Methyl-4-[[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid (source_name) BDBM50184664 (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:BDBM50184664 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184664 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184664 Open - 10.1016/j.bmcl.2006.02.079 PMID: 16546385
PubChem CID44411581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047798/BDB047798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047798/BDB047798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047798/BDB047798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047798/BDB047798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047798/BDB047798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184664 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184664 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1