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

E3L053615
Internal ID: BDB053615
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053615/BDB053615.sdf
Basic Properties
Compound ID
E3L053615
Internal ID
BDB053615
Molecular formula
C29H34O4
Molecular weight
446.587000
Exact mass
446.245710
XLogP
6.3631
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
ZWRNDAOEALINEI-UHFFFAOYSA-N
SMILES
CCCCC(Cc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O
Aliases
BDBM50351417 (preferred) 2-[[3,5-Bis(2-phenylethoxy)phenyl]methyl]hexanoic acid (source_name) BDBM50351417 (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:BDBM50351417 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50351417 Open - 10.1016/j.bmc.2011.08.003 PMID: 21873070
PubChem CID53363132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Cc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053615/BDB053615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053615/BDB053615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053615/BDB053615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053615/BDB053615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053615/BDB053615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50351417 EC50 4700 nM Low DOI: 10.1016/j.bmc.2011.08.003
PMID: 21873070 		1