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BDBM50190424

E3L047938
Internal ID: BDB047938
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047938/BDB047938.sdf
Basic Properties
Compound ID
E3L047938
Internal ID
BDB047938
Molecular formula
C25H35N3O6S3
Molecular weight
569.771000
Exact mass
569.168799
XLogP
3.3873
TPSA
142.7900
HBA / HBD
10 / 3
Rotatable bonds
16
Heavy atoms / rings
37 / 2
Activity summary
EC50 unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
GSEBGGHVMIGXRC-UHFFFAOYSA-N
SMILES
CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CN
Aliases
BDBM50190424 (preferred) S-[3-acetylsulfanyl-8-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate (source_name) BDBM50190424 (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:BDBM50190424 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190424 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91936162 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)CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047938/BDB047938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047938/BDB047938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047938/BDB047938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047938/BDB047938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047938/BDB047938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190424 EC50 195 nM Moderate DOI: 10.1021/jm0510880
PMID: 16821769 		1