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BDBM50190422

E3L047936
Internal ID: BDB047936
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047936/BDB047936.sdf
Basic Properties
Compound ID
E3L047936
Internal ID
BDB047936
Molecular formula
C25H36N4O6S3
Molecular weight
584.786000
Exact mass
584.179698
XLogP
2.3261
TPSA
168.8100
HBA / HBD
11 / 4
Rotatable bonds
17
Heavy atoms / rings
38 / 2
Activity summary
EC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
PLSNTPFRSNHWIT-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCCC(CCSC(=O)CN)SC(=O)CN
Aliases
BDBM50190422 (preferred) S-[3-(2-aminoacetyl)sulfanyl-8-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate (source_name) BDBM50190422 (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:BDBM50190422 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190422 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91936158 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(CCSC(=O)CN)SC(=O)CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047936/BDB047936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047936/BDB047936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047936/BDB047936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047936/BDB047936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047936/BDB047936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190422 EC50 60 nM High DOI: 10.1021/jm0510880
PMID: 16821769 		1