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BDBM50418149

E3L055444
Internal ID: BDB055444
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055444/BDB055444.sdf
Basic Properties
Compound ID
E3L055444
Internal ID
BDB055444
Molecular formula
C28H32ClNO6S
Molecular weight
546.085000
Exact mass
545.163886
XLogP
6.4797
TPSA
93.1400
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 7943.00000000 nM
2 activity record(s) imported
InChIKey
AGOONXNQGYHFDR-UHFFFAOYSA-N
SMILES
CCCCN(c1cccc(-c2ccc(Cl)cc2)c1OC)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
Aliases
BDBM50418149 (preferred) 2-[4-[Butyl-[3-(4-chlorophenyl)-2-methoxyphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (source_name) BDBM50418149 (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:BDBM50418149 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50418149 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418149 Open - 10.1016/j.bmcl.2011.02.077 PMID: 21414782
PubChem CID54585901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(c1cccc(-c2ccc(Cl)cc2)c1OC)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/BDB055444/BDB055444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055444/BDB055444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055444/BDB055444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055444/BDB055444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055444/BDB055444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50418149 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:BDBM50418149 IC50 7943 nM Low DOI: 10.1016/j.bmcl.2011.02.077
PMID: 21414782 		1