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BDBM50190430

E3L047943
Internal ID: BDB047943
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047943/BDB047943.sdf
Basic Properties
Compound ID
E3L047943
Internal ID
BDB047943
Molecular formula
C27H36N2O8S3
Molecular weight
612.792000
Exact mass
612.163379
XLogP
4.2934
TPSA
154.0700
HBA / HBD
10 / 3
Rotatable bonds
18
Heavy atoms / rings
40 / 2
Activity summary
EC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
ZGRFXKDJAHFNEY-UHFFFAOYSA-N
SMILES
CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CCC(=O)O
Aliases
BDBM50190430 (preferred) 4-[3-acetylsulfanyl-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) BDBM50190430 (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:BDBM50190430 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190430 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91936164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047943/BDB047943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047943/BDB047943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047943/BDB047943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047943/BDB047943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047943/BDB047943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190430 EC50 150 nM Moderate DOI: 10.1021/jm0510880
PMID: 16821769 		1