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BDBM50415441

E3L055409
Internal ID: BDB055409
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055409/BDB055409.sdf
Basic Properties
Compound ID
E3L055409
Internal ID
BDB055409
Molecular formula
C16H12F6N2O4S
Molecular weight
442.337000
Exact mass
442.042197
XLogP
3.2027
TPSA
85.3600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
MIGGRYBADDWXIR-UHFFFAOYSA-N
SMILES
O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
Aliases
BDBM50415441 (preferred) 4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (source_name) BDBM50415441 (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:BDBM50415441 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50415441 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50415441 Open - 10.1021/jm900464j PMID: 20128594
PubChem CID45104339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055409/BDB055409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055409/BDB055409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055409/BDB055409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055409/BDB055409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055409/BDB055409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50415441 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50415441 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1