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BDBM50584474

E3L061614
Internal ID: BDB061614
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061614/BDB061614.sdf
Basic Properties
Compound ID
E3L061614
Internal ID
BDB061614
Molecular formula
C23H27N3O5
Molecular weight
425.485000
Exact mass
425.195071
XLogP
3.3398
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
NNJIAXCBCLFQEQ-UHFFFAOYSA-N
SMILES
CCOc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
Aliases
BDBM50584474 (preferred) 2-[4-[[4-(4-Ethoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50584474 (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:BDBM50584474 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584474 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584474 Open - 10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem CID166633139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061614/BDB061614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061614/BDB061614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061614/BDB061614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061614/BDB061614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061614/BDB061614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584474 EC50 33 nM High DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584474 EC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1