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BDBM50103179

E3L045797
Internal ID: BDB045797
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045797/BDB045797.sdf
Basic Properties
Compound ID
E3L045797
Internal ID
BDB045797
Molecular formula
C23H17F3N2O4S
Molecular weight
474.460000
Exact mass
474.086113
XLogP
5.4302
TPSA
95.5000
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
GJWAWLRBHUSCMC-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC(F)(F)F)cc2)c1
Aliases
BDBM50103179 (preferred) 2-[3-[[2-[[4-(Trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]phenyl]acetic acid (source_name) BDBM50103179 (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:BDBM50103179 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103179 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103179 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118725349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045797/BDB045797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045797/BDB045797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045797/BDB045797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045797/BDB045797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045797/BDB045797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103179 EC50 1300 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103179 EC50 4400 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1