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BDBM50622511

E3L063594
Internal ID: BDB063594
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063594/BDB063594.sdf
Basic Properties
Compound ID
E3L063594
Internal ID
BDB063594
Molecular formula
C22H24N2O5
Molecular weight
396.443000
Exact mass
396.168522
XLogP
3.5142
TPSA
87.1500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 166.00000000 nM
2 activity record(s) imported
InChIKey
NRFZOEHKEBDYGE-UHFFFAOYSA-N
SMILES
Cc1cc(CN2C(=O)CN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50622511 (preferred) 2-[4-[(2,5-Dioxo-3-phenylimidazolidin-1-yl)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50622511 (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:BDBM50622511 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622511 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622511 Open - 10.1021/acs.jmedchem.2c02123 PMID: 37243609
PubChem CID169747524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2C(=O)CN(c3ccccc3)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/BDB063594/BDB063594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063594/BDB063594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063594/BDB063594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063594/BDB063594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063594/BDB063594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622511 EC50 166 nM Moderate DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622511 EC50 2105 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1