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BDBM50190421

E3L047935
Internal ID: BDB047935
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047935/BDB047935.sdf
Basic Properties
Compound ID
E3L047935
Internal ID
BDB047935
Molecular formula
C20H28N2O3S3
Molecular weight
440.656000
Exact mass
440.126206
XLogP
4.3674
TPSA
65.5600
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 11050.00000000 nM
3 activity record(s) imported
InChIKey
RVLUBPRBBPABLW-UHFFFAOYSA-N
SMILES
CN(CCCCC1CCSS1)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50190421 (preferred) 5-[(4-{2-[5-(1,2-Dithiolan-3-yl)pentylmethylamino]ethoxy}-phenyl)methyl]-1,3-thiazolidine-2,4-dione hydrochloride (source_name) BDBM50190421 (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:BDBM50190421 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190421 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91936156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCCC1CCSS1)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047935/BDB047935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047935/BDB047935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047935/BDB047935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047935/BDB047935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047935/BDB047935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190421 EC50 28000 nM Low DOI: 10.1021/jm0510880
PMID: 16821769 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190421 EC50 11050 nM Low DOI: 10.1021/jm0510880
PMID: 16821769 		2 source records