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2-[3,5-Bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid

E3L053617
Internal ID: BDB053617
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053617/BDB053617.sdf
Basic Properties
Compound ID
E3L053617
Internal ID
BDB053617
Molecular formula
C28H32O4S
Molecular weight
464.627000
Exact mass
464.202131
XLogP
6.6651
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
YPUJBYXOCXRKCD-UHFFFAOYSA-N
SMILES
CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
Aliases
BDBM50351419 (preferred) 2-[3,5-Bis(2-phenylethoxy)phenyl]sulfanylhexanoic acid (source_name) BDBM50351419 (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:BDBM50351419 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50351419 Open - 10.1016/j.bmc.2011.08.003 PMID: 21873070
PubChem CID53363130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053617/BDB053617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053617/BDB053617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053617/BDB053617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053617/BDB053617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053617/BDB053617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50351419 EC50 3400 nM Low DOI: 10.1016/j.bmc.2011.08.003
PMID: 21873070 		1