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BDBM50190425

E3L047939
Internal ID: BDB047939
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047939/BDB047939.sdf
Basic Properties
Compound ID
E3L047939
Internal ID
BDB047939
Molecular formula
C20H26N2O4S3
Molecular weight
454.639000
Exact mass
454.105470
XLogP
3.9419
TPSA
91.4200
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
GMEIXEUMOKSTHZ-UHFFFAOYSA-N
SMILES
O=C(CCCCC1CCSS1)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50190425 (preferred) N-(2-{4-[(2,4-dioxa-1,3-thiazolidine-5-yl)methyl]phenoxy}-ethyl)-5-(1,2-dithiolan-3-yl)pentanamide (source_name) BDBM50190425 (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:BDBM50190425 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190425 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID90964862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCCC1CCSS1)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047939/BDB047939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047939/BDB047939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047939/BDB047939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047939/BDB047939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047939/BDB047939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190425 EC50 10000 nM Low DOI: 10.1021/jm0510880
PMID: 16821769 		1