< Back to small molecule database

BDBM50418130

E3L055425
Internal ID: BDB055425
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055425/BDB055425.sdf
Basic Properties
Compound ID
E3L055425
Internal ID
BDB055425
Molecular formula
C29H34ClNO5S
Molecular weight
544.113000
Exact mass
543.184622
XLogP
7.1697
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 5012.00000000 nM
2 activity record(s) imported
InChIKey
DBXQFQRUXGQRKN-UHFFFAOYSA-N
SMILES
CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(CC)C(=O)O)c(C)c1C
Aliases
BDBM50418130 (preferred) 2-[4-[Butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]butanoic acid (source_name) BDBM50418130 (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:BDBM50418130 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50418130 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418130 Open - 10.1016/j.bmcl.2011.02.077 PMID: 21414782
PubChem CID54586833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(CC)C(=O)O)c(C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055425/BDB055425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055425/BDB055425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055425/BDB055425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055425/BDB055425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055425/BDB055425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50418130 IC50 15849 nM Low DOI: 10.1016/j.bmcl.2011.02.077
PMID: 21414782 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418130 IC50 5012 nM Low DOI: 10.1016/j.bmcl.2011.02.077
PMID: 21414782 		1