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BDBM50418153

E3L055448
Internal ID: BDB055448
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055448/BDB055448.sdf
Basic Properties
Compound ID
E3L055448
Internal ID
BDB055448
Molecular formula
C28H29ClF3NO6S
Molecular weight
600.055000
Exact mass
599.135621
XLogP
7.3697
TPSA
93.1400
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 10000.00000000 nM
2 activity record(s) imported
InChIKey
OQVWOPQOCVCGSW-UHFFFAOYSA-N
SMILES
CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
Aliases
BDBM50418153 (preferred) 2-[4-[Butyl-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (source_name) BDBM50418153 (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:BDBM50418153 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50418153 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418153 Open - 10.1016/j.bmcl.2011.02.077 PMID: 21414782
PubChem CID54582994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055448/BDB055448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055448/BDB055448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055448/BDB055448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055448/BDB055448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055448/BDB055448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50418153 IC50 12589 nM Low DOI: 10.1016/j.bmcl.2011.02.077
PMID: 21414782 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418153 IC50 10000 nM Low DOI: 10.1016/j.bmcl.2011.02.077
PMID: 21414782 		1