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

E3L052563
Internal ID: BDB052563
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052563/BDB052563.sdf
Basic Properties
Compound ID
E3L052563
Internal ID
BDB052563
Molecular formula
C28H34N2O4S
Molecular weight
494.657000
Exact mass
494.223929
XLogP
6.2353
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
16
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 8800.00000000 nM
1 activity record(s) imported
InChIKey
CTKVVCDWNBLQHQ-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
Aliases
BDBM50322464 (preferred) 2-(4,6-Diphenethoxypyrimidin-2-ylthio)octanoic acid (source_name) BDBM50322464 (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:BDBM50322464 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322464 Open - 10.1021/jm1003073 PMID: 20503989
PubChem CID46837639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052563/BDB052563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052563/BDB052563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052563/BDB052563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052563/BDB052563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052563/BDB052563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322464 EC50 8800 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1