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BDBM50242425

E3L049533
Internal ID: BDB049533
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049533/BDB049533.sdf
Basic Properties
Compound ID
E3L049533
Internal ID
BDB049533
Molecular formula
C19H21N3O3S
Molecular weight
371.462000
Exact mass
371.130363
XLogP
2.8810
TPSA
71.5300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 540.00000000 nM
2 activity record(s) imported
InChIKey
ZLMFZZNLVHHKFB-UHFFFAOYSA-N
SMILES
CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Aliases
BDBM50242425 (preferred) 5-[[4-[2-[Ethyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50242425 (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:BDBM50242425 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242425 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID59411513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049533/BDB049533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049533/BDB049533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049533/BDB049533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049533/BDB049533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049533/BDB049533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242425 IC50 21000 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242425 EC50 540 nM Moderate DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1