< Back to small molecule database

BDBM50593487

E3L062039
Internal ID: BDB062039
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062039/BDB062039.sdf
Basic Properties
Compound ID
E3L062039
Internal ID
BDB062039
Molecular formula
C31H31N3O4
Molecular weight
509.606000
Exact mass
509.231456
XLogP
5.3484
TPSA
101.4100
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
DEAVJKJURZRSJV-UHFFFAOYSA-N
SMILES
CCCOc1ccc(CC(Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
Aliases
BDBM50593487 (preferred) 2-Benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid (source_name) BDBM50593487 (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:BDBM50593487 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593487 Open - 10.7270/Q21Z48DS PMID: 35033884
PubChem CID76461182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(CC(Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062039/BDB062039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062039/BDB062039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062039/BDB062039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062039/BDB062039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062039/BDB062039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50593487 EC50 35 nM High DOI: 10.7270/Q21Z48DS
PMID: 35033884 		1