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BDBM50374787

E3L054376
Internal ID: BDB054376
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054376/BDB054376.sdf
Basic Properties
Compound ID
E3L054376
Internal ID
BDB054376
Molecular formula
C22H21F3N2O3S2
Molecular weight
482.549000
Exact mass
482.094569
XLogP
6.1091
TPSA
72.3100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
OMEMFMWVEOSCFL-UHFFFAOYSA-N
SMILES
Cc1cc(SCCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
Aliases
BDBM50374787 (preferred) 2-Methyl-2-[2-methyl-4-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]ethylsulfanyl]phenoxy]propanoic acid (source_name) BDBM50374787 (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:BDBM50374787 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50374787 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50374787 Open - 10.1016/j.bmc.2007.12.005 PMID: 18155554
PubChem CID11431625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054376/BDB054376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054376/BDB054376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054376/BDB054376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054376/BDB054376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054376/BDB054376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50374787 EC50 37 nM High DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50374787 EC50 465 nM Moderate DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1