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BDBM50463268

E3L057138
Internal ID: BDB057138
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057138/BDB057138.sdf
Basic Properties
Compound ID
E3L057138
Internal ID
BDB057138
Molecular formula
C30H22F6O3S
Molecular weight
576.558000
Exact mass
576.119385
XLogP
8.6376
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZOWCCMQGTPLMKJ-UHFFFAOYSA-N
SMILES
Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
Aliases
BDBM50463268 (preferred) 2-[2-Methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3,4,5-trifluorophenyl)ethyl]sulfanylphenoxy]acetic acid (source_name) BDBM50463268 (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:BDBM50463268 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463268 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463268 Open - 10.1016/j.bmc.2018.06.044 PMID: 30054191
PubChem CID145982798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)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/BDB057138/BDB057138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057138/BDB057138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057138/BDB057138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057138/BDB057138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057138/BDB057138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50463268 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:BDBM50463268 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2018.06.044
PMID: 30054191 		1