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BDBM50242424

E3L049532
Internal ID: BDB049532
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049532/BDB049532.sdf
Basic Properties
Compound ID
E3L049532
Internal ID
BDB049532
Molecular formula
C20H19N3O3S2
Molecular weight
413.524000
Exact mass
413.086783
XLogP
3.7056
TPSA
71.5300
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 57.00000000 nM
2 activity record(s) imported
InChIKey
ZOSMLZOMKXVTCW-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
Aliases
BDBM50242424 (preferred) 5-(4-[2-(N-Methyl-N-(2-benzothiazolyl)amino)ethoxy]benzyl)-2,4-thiazolidinedione (source_name) BDBM50242424 (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:BDBM50242424 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242424 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID9844638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049532/BDB049532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049532/BDB049532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049532/BDB049532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049532/BDB049532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049532/BDB049532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242424 IC50 20000 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242424 EC50 57 nM High DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1