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2-(4,6-Diphenethoxypyrimidin-2-ylthio)hexanoic acid

E3L050674
Internal ID: BDB050674
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050674/BDB050674.sdf
Basic Properties
Compound ID
E3L050674
Internal ID
BDB050674
Molecular formula
C26H30N2O4S
Molecular weight
466.603000
Exact mass
466.192628
XLogP
5.4551
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 8300.00000000 nM
3 activity record(s) imported
InChIKey
KYRBYBXVVWQIJQ-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
Aliases
BDBM50273683 (preferred) 2-(4,6-Diphenethoxypyrimidin-2-ylthio)hexanoic acid (source_name) BDBM50273683 (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:BDBM50273683 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273683 Open - 10.1016/j.bmcl.2014.12.073; 10.1021/jm1003073; 10.1016/j.bmc.2011.08.003 PMID: 25575659; 20503989; 21873070
PubChem CID25179907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050674/BDB050674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050674/BDB050674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050674/BDB050674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050674/BDB050674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050674/BDB050674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273683 EC50 8300 nM Low DOI: 10.1016/j.bmc.2011.08.003
PMID: 21873070 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273683 EC50 8300 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273683 EC50 8300 nM Low DOI: 10.1016/j.bmcl.2014.12.073
PMID: 25575659 		1