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BDBM50622528

E3L063611
Internal ID: BDB063611
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063611/BDB063611.sdf
Basic Properties
Compound ID
E3L063611
Internal ID
BDB063611
Molecular formula
C23H26N2O7S
Molecular weight
474.535000
Exact mass
474.146072
XLogP
2.9177
TPSA
121.2900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1094.00000000 nM
2 activity record(s) imported
InChIKey
ITYMIRGASNNRFK-UHFFFAOYSA-N
SMILES
Cc1cc(CN2C(=O)CN(c3ccc(S(C)(=O)=O)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50622528 (preferred) 2-[2,6-Dimethyl-4-[[3-(4-methylsulfonylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50622528 (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:BDBM50622528 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622528 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622528 Open - 10.1021/acs.jmedchem.2c02123 PMID: 37243609
PubChem CID170066614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2C(=O)CN(c3ccc(S(C)(=O)=O)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063611/BDB063611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063611/BDB063611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063611/BDB063611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063611/BDB063611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063611/BDB063611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622528 EC50 1094 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622528 EC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1