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BDBM50207273

E3L048494
Internal ID: BDB048494
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048494/BDB048494.sdf
Basic Properties
Compound ID
E3L048494
Internal ID
BDB048494
Molecular formula
C27H20F6N2O4S2
Molecular weight
614.589000
Exact mass
614.076868
XLogP
6.9166
TPSA
92.3400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
YCFBFERETPOGBP-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cc2cc(NS(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)c1ccccc1
Aliases
BDBM50207273 (preferred) N-[3-[[3-(benzenesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)phenyl]benzenesulfonamide (source_name) BDBM50207273 (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:BDBM50207273 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207273 Open - 10.1016/j.ejmech.2016.07.072 PMID: 27560282
PubChem CID2805771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Cc2cc(NS(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048494/BDB048494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048494/BDB048494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048494/BDB048494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048494/BDB048494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048494/BDB048494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207273 EC50 3400 nM Low DOI: 10.1016/j.ejmech.2016.07.072
PMID: 27560282 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207273 EC50 600 nM Moderate DOI: 10.1016/j.ejmech.2016.07.072
PMID: 27560282 		1