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BDBM190484

E3L007926
Internal ID: BDB007926
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007926/BDB007926.sdf
Basic Properties
Compound ID
E3L007926
Internal ID
BDB007926
Molecular formula
C20H22O8S
Molecular weight
422.455000
Exact mass
422.103539
XLogP
2.4142
TPSA
116.2000
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
PLJIGWDWHBHANZ-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
Aliases
BDBM190484 (preferred) 4-(2-Carboxy-2-ethoxy-ethyl)-benzoic acid 4-methanesulfonyloxy-benzyl ester (source_name) BDBM190484 (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:BDBM190484 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190484 Open - 10.7270/Q22N5120
PubChem CID86650314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007926/BDB007926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007926/BDB007926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007926/BDB007926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007926/BDB007926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007926/BDB007926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190484 EC50 1400 nM Low DOI: 10.7270/Q22N5120 1