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BDBM50572139

E3L060944
Internal ID: BDB060944
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060944/BDB060944.sdf
Basic Properties
Compound ID
E3L060944
Internal ID
BDB060944
Molecular formula
C19H22N2O6S
Molecular weight
406.460000
Exact mass
406.119857
XLogP
2.1540
TPSA
121.8000
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 275000.00000000 nM
1 activity record(s) imported
InChIKey
XWGPJKXWJARXBD-KRWDZBQOSA-N
SMILES
COc1ccc(NC(=O)CC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
Aliases
BDBM50572139 (preferred) (2S)-5-(4-methoxyanilino)-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid (source_name) BDBM50572139 (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:BDBM50572139 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572139 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID92299088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)CC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060944/BDB060944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060944/BDB060944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060944/BDB060944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060944/BDB060944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060944/BDB060944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572139 IC50 275000 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1