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BDBM50242421

E3L049529
Internal ID: BDB049529
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049529/BDB049529.sdf
Basic Properties
Compound ID
E3L049529
Internal ID
BDB049529
Molecular formula
C22H23N3O3S2
Molecular weight
441.578000
Exact mass
441.118084
XLogP
4.4842
TPSA
71.5300
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 530.00000000 nM
2 activity record(s) imported
InChIKey
XPICPMLLPSXQEL-UHFFFAOYSA-N
SMILES
CC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
Aliases
BDBM50242421 (preferred) 5-[[4-[2-[1,3-Benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50242421 (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:BDBM50242421 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242421 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID59411499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049529/BDB049529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049529/BDB049529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049529/BDB049529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049529/BDB049529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049529/BDB049529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242421 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:BDBM50242421 EC50 530 nM Moderate DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1