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BDBM50415438

E3L055406
Internal ID: BDB055406
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055406/BDB055406.sdf
Basic Properties
Compound ID
E3L055406
Internal ID
BDB055406
Molecular formula
C17H14F6N2O4S
Molecular weight
456.364000
Exact mass
456.057847
XLogP
3.5928
TPSA
85.3600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IDSPRFFWTZLWAJ-UHFFFAOYSA-N
SMILES
O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
Aliases
BDBM50415438 (preferred) 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide (source_name) BDBM50415438 (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:BDBM50415438 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50415438 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50415438 Open - 10.1021/jm900464j PMID: 20128594
PubChem CID45104443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCS(=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/BDB055406/BDB055406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055406/BDB055406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055406/BDB055406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055406/BDB055406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055406/BDB055406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50415438 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50415438 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1