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BDBM50572143

E3L060948
Internal ID: BDB060948
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060948/BDB060948.sdf
Basic Properties
Compound ID
E3L060948
Internal ID
BDB060948
Molecular formula
C21H20N2O4S
Molecular weight
396.468000
Exact mass
396.114378
XLogP
4.2606
TPSA
87.9900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
HOZUZQCGQCUPSG-HYARGMPZSA-N
SMILES
COc1ccc(O)c(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1
Aliases
BDBM50572143 (preferred) BDBM50572143 (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:BDBM50572143 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572143 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(O)c(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060948/BDB060948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060948/BDB060948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060948/BDB060948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060948/BDB060948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060948/BDB060948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572143 IC50 2300 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1