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BDBM50242420

E3L049528
Internal ID: BDB049528
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049528/BDB049528.sdf
Basic Properties
Compound ID
E3L049528
Internal ID
BDB049528
Molecular formula
C16H15N3O3S2
Molecular weight
361.448000
Exact mass
361.055483
XLogP
2.9822
TPSA
71.5300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
GRFGENPMKNLCRJ-RAXLEYEMSA-N
SMILES
CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nccs1
Aliases
BDBM50242420 (preferred) (5Z)-5-[[4-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50242420 (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:BDBM50242420 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242420 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID10044126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049528/BDB049528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049528/BDB049528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049528/BDB049528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049528/BDB049528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049528/BDB049528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242420 IC50 42000 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242420 EC50 700 nM Moderate DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1