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BDBM50190423

E3L047937
Internal ID: BDB047937
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047937/BDB047937.sdf
Basic Properties
Compound ID
E3L047937
Internal ID
BDB047937
Molecular formula
C29H38N2O10S3
Molecular weight
670.828000
Exact mass
670.168858
XLogP
4.1383
TPSA
191.3700
HBA / HBD
11 / 4
Rotatable bonds
21
Heavy atoms / rings
44 / 2
Activity summary
EC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
ZTYNMAFZFNNQMY-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)C(=O)CCCCC(CCSC(=O)CCC(=O)O)SC(=O)CCC(=O)O
Aliases
BDBM50190423 (preferred) 4-[3-(3-carboxypropanoylsulfanyl)-8-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoic acid (source_name) BDBM50190423 (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:BDBM50190423 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190423 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91936160 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)CCC(=O)O)SC(=O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047937/BDB047937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047937/BDB047937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047937/BDB047937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047937/BDB047937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047937/BDB047937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190423 EC50 80 nM High DOI: 10.1021/jm0510880
PMID: 16821769 		1