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BDBM50568099

E3L060753
Internal ID: BDB060753
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060753/BDB060753.sdf
Basic Properties
Compound ID
E3L060753
Internal ID
BDB060753
Molecular formula
C31H35N3O5
Molecular weight
529.637000
Exact mass
529.257671
XLogP
4.8757
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
ALFCSHCWZKYUDQ-UHFFFAOYSA-N
SMILES
COc1cccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)c1
Aliases
BDBM50568099 (preferred) 2-[4-[3-[4-[(3-Methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50568099 (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:BDBM50568099 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50568099 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568099 Open - 10.1016/j.bmc.2021.116193 PMID: 34022528
PubChem CID137544847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060753/BDB060753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060753/BDB060753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060753/BDB060753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060753/BDB060753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060753/BDB060753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50568099 EC50 1 nM Very high DOI: 10.1016/j.bmc.2021.116193
PMID: 34022528 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50568099 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2021.116193
PMID: 34022528 		1