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BDBM50568098

E3L060752
Internal ID: BDB060752
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060752/BDB060752.sdf
Basic Properties
Compound ID
E3L060752
Internal ID
BDB060752
Molecular formula
C30H33N3O4
Molecular weight
499.611000
Exact mass
499.247107
XLogP
4.8671
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
JEGVTIYREHRTLH-UHFFFAOYSA-N
SMILES
Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccccc3)c2=O)cc1
Aliases
BDBM50568098 (preferred) 2-[4-[3-[4-Benzyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50568098 (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:BDBM50568098 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50568098 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568098 Open - 10.1016/j.bmc.2021.116193 PMID: 34022528
PubChem CID137544893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccccc3)c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060752/BDB060752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060752/BDB060752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060752/BDB060752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060752/BDB060752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060752/BDB060752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50568098 EC50 1.5 nM Very high DOI: 10.1016/j.bmc.2021.116193
PMID: 34022528 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50568098 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2021.116193
PMID: 34022528 		1