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BDBM50466688

E3L057313
Internal ID: BDB057313
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057313/BDB057313.sdf
Basic Properties
Compound ID
E3L057313
Internal ID
BDB057313
Molecular formula
C19H19NO5S
Molecular weight
373.430000
Exact mass
373.098394
XLogP
2.7017
TPSA
84.8600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 172.00000000 nM
2 activity record(s) imported
InChIKey
GTVRJNNFXVMASB-TZHYSIJRSA-N
SMILES
COc1cccc([C@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
Aliases
BDBM50466688 (preferred) 5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50466688 (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:BDBM50466688 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466688 Open - 10.1016/j.bmc.2018.10.033 PMID: 30429097
PubChem CID46911745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc([C@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057313/BDB057313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057313/BDB057313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057313/BDB057313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057313/BDB057313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057313/BDB057313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50466688 IC50 2320 nM Low DOI: 10.1016/j.bmc.2018.10.033
PMID: 30429097 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50466688 EC50 172 nM Moderate DOI: 10.1016/j.bmc.2018.10.033
PMID: 30429097 		1