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

E3L050673
Internal ID: BDB050673
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050673/BDB050673.sdf
Basic Properties
Compound ID
E3L050673
Internal ID
BDB050673
Molecular formula
C22H22N2O4S
Molecular weight
410.495000
Exact mass
410.130028
XLogP
3.8963
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
DQEBGENLFNMXNZ-UHFFFAOYSA-N
SMILES
O=C(O)CSc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1
Aliases
BDBM50273682 (preferred) 2-(4,6-Diphenethoxypyrimidin-2-ylthio)acetic acid (source_name) BDBM50273682 (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:BDBM50273682 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273682 Open - 10.1016/j.bmcl.2014.06.077; 10.1021/jm1003073 PMID: 25037914; 20503989
PubChem CID25179516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050673/BDB050673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050673/BDB050673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050673/BDB050673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050673/BDB050673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050673/BDB050673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273682 IC50 3700 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273682 EC50 3700 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1