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BDBM50415436

E3L055404
Internal ID: BDB055404
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055404/BDB055404.sdf
Basic Properties
Compound ID
E3L055404
Internal ID
BDB055404
Molecular formula
C16H14ClF3N2O3S
Molecular weight
406.813000
Exact mass
406.036576
XLogP
3.2659
TPSA
76.1300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
HIEGRUYLQKZYQC-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
Aliases
BDBM50415436 (preferred) 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (source_name) BDBM50415436 (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:BDBM50415436 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50415436 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50415436 Open - 10.1021/jm900464j PMID: 20128594
PubChem CID45104440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055404/BDB055404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055404/BDB055404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055404/BDB055404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055404/BDB055404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055404/BDB055404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50415436 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50415436 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1