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BDBM50190428

E3L047942
Internal ID: BDB047942
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047942/BDB047942.sdf
Basic Properties
Compound ID
E3L047942
Internal ID
BDB047942
Molecular formula
C21H30N2O4S3
Molecular weight
470.682000
Exact mass
470.136770
XLogP
3.7487
TPSA
82.6300
HBA / HBD
7 / 4
Rotatable bonds
13
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
CDJJEPOJHUSSDA-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCCC(S)CCS
Aliases
BDBM50190428 (preferred) N-(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}-ethyl)-6,8-dimercapto-N-methyloctanamide (source_name) BDBM50190428 (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:BDBM50190428 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190428 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91270020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCCC(S)CCS keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047942/BDB047942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047942/BDB047942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047942/BDB047942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047942/BDB047942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047942/BDB047942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190428 EC50 75 nM High DOI: 10.1021/jm0510880
PMID: 16821769 		1