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BDBM50463266

E3L057136
Internal ID: BDB057136
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057136/BDB057136.sdf
Basic Properties
Compound ID
E3L057136
Internal ID
BDB057136
Molecular formula
C30H25F3O3S
Molecular weight
522.588000
Exact mass
522.147650
XLogP
8.2203
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ITRWCUYVEOVCOH-UHFFFAOYSA-N
SMILES
Cc1cc(SC(Cc2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
Aliases
BDBM50463266 (preferred) 2-[2-Methyl-4-[2-phenyl-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid (source_name) BDBM50463266 (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:BDBM50463266 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463266 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463266 Open - 10.1016/j.bmc.2018.06.044 PMID: 30054191
PubChem CID145985994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SC(Cc2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057136/BDB057136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057136/BDB057136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057136/BDB057136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057136/BDB057136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057136/BDB057136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50463266 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2018.06.044
PMID: 30054191 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50463266 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2018.06.044
PMID: 30054191 		1