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BDBM50179844

E3L047719
Internal ID: BDB047719
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047719/BDB047719.sdf
Basic Properties
Compound ID
E3L047719
Internal ID
BDB047719
Molecular formula
C22H27ClO7S
Molecular weight
470.971000
Exact mass
470.116602
XLogP
4.5697
TPSA
99.1300
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
HJIBDHCYXJHTBD-QFIPXVFZSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179844 (preferred) (S)-2-(4-(3-(2-chloro-4-(methylsulfonyloxy)phenoxy)propoxy)benzyl)-2-methylbutanoic acid (source_name) BDBM50179844 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179844 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179844 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047719/BDB047719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047719/BDB047719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047719/BDB047719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047719/BDB047719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047719/BDB047719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179844 IC50 30 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179844 EC50 11 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1