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BDBM50495098

E3L057733
Internal ID: BDB057733
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057733/BDB057733.sdf
Basic Properties
Compound ID
E3L057733
Internal ID
BDB057733
Molecular formula
C31H39F3O5
Molecular weight
548.642000
Exact mass
548.274959
XLogP
8.2758
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 26.00000000 nM
2 activity record(s) imported
InChIKey
LJNKNSLLALFXBC-UHFFFAOYSA-N
SMILES
Cc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50495098 (preferred) 2-[4-[2-[2-Cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50495098 (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:BDBM50495098 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495098 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495098 Open - 10.1021/ml400413c PMID: 24900619
PubChem CID71616290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2CC2C(OCCC2CCCCC2)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/BDB057733/BDB057733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057733/BDB057733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057733/BDB057733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057733/BDB057733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057733/BDB057733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50495098 EC50 26 nM High DOI: 10.1021/ml400413c
PMID: 24900619 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50495098 EC50 34 nM High DOI: 10.1021/ml400413c
PMID: 24900619 		1