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BDBM50622512

E3L063595
Internal ID: BDB063595
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063595/BDB063595.sdf
Basic Properties
Compound ID
E3L063595
Internal ID
BDB063595
Molecular formula
C23H23N3O5
Molecular weight
421.453000
Exact mass
421.163771
XLogP
3.3859
TPSA
110.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 98.00000000 nM
2 activity record(s) imported
InChIKey
JBSWLRACRUHIAO-UHFFFAOYSA-N
SMILES
Cc1cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50622512 (preferred) 2-[4-[[3-(4-Cyanophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50622512 (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:BDBM50622512 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622512 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622512 Open - 10.1021/acs.jmedchem.2c02123 PMID: 37243609
PubChem CID170066374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2C(=O)CN(c3ccc(C#N)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/BDB063595/BDB063595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063595/BDB063595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063595/BDB063595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063595/BDB063595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063595/BDB063595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622512 EC50 98 nM High DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622512 EC50 4060 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1