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BDBM50346496

E3L053326
Internal ID: BDB053326
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053326/BDB053326.sdf
Basic Properties
Compound ID
E3L053326
Internal ID
BDB053326
Molecular formula
C27H33NO4S
Molecular weight
467.631000
Exact mass
467.213030
XLogP
6.6571
TPSA
71.5500
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
DKZXCFOTNAJSSU-UHFFFAOYSA-N
SMILES
CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
Aliases
BDBM50346496 (preferred) (R)-5-(3-(3-(4-cyclohexyl-2-propylphenoxy)propoxy)phenyl)thiazolidine-2,4-dione (source_name) BDBM50346496 (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:BDBM50346496 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346496 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID91413680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053326/BDB053326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053326/BDB053326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053326/BDB053326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053326/BDB053326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053326/BDB053326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346496 IC50 340 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1