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BDBM50426478

E3L055658
Internal ID: BDB055658
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055658/BDB055658.sdf
Basic Properties
Compound ID
E3L055658
Internal ID
BDB055658
Molecular formula
C19H18F7N3O4S2
Molecular weight
549.490000
Exact mass
549.062696
XLogP
3.0406
TPSA
103.9400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
AQHKFYHHIIOAEO-BMLIUANNSA-N
SMILES
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
Aliases
BDBM50426478 (preferred) (2R)-3,3,3-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]-2-hydroxypropanamide (source_name) BDBM50426478 (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:BDBM50426478 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50426478 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426478 Open - 10.1021/ml300352x PMID: 24900572
PubChem CID49846481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055658/BDB055658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055658/BDB055658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055658/BDB055658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055658/BDB055658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055658/BDB055658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50426478 IC50 >100000 nM Low DOI: 10.1021/ml300352x
PMID: 24900572 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50426478 IC50 >100000 nM Low DOI: 10.1021/ml300352x
PMID: 24900572 		1