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BDBM50495093

E3L057728
Internal ID: BDB057728
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057728/BDB057728.sdf
Basic Properties
Compound ID
E3L057728
Internal ID
BDB057728
Molecular formula
C30H29F3O6
Molecular weight
542.550000
Exact mass
542.191623
XLogP
7.1458
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 23.00000000 nM
4 activity record(s) imported
InChIKey
MAQRGNLQYZPEBN-UHFFFAOYSA-N
SMILES
Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50495093 (preferred) 2-[4-[2-[Benzoyloxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50495093 (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:BDBM50495093 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495093 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495093 Open - 10.1021/ml400413c PMID: 24900619
PubChem CID76321033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057728/BDB057728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057728/BDB057728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057728/BDB057728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057728/BDB057728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057728/BDB057728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50495093 EC50 100 nM High DOI: 10.1021/ml400413c
PMID: 24900619 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50495093 EC50 23 nM High DOI: 10.1021/ml400413c
PMID: 24900619 		2 source records