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BDBM50584476

E3L061616
Internal ID: BDB061616
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061616/BDB061616.sdf
Basic Properties
Compound ID
E3L061616
Internal ID
BDB061616
Molecular formula
C24H26F3N3O5
Molecular weight
493.482000
Exact mass
493.182456
XLogP
4.3477
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
MLGJXSULEWHHOT-UHFFFAOYSA-N
SMILES
CCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
Aliases
BDBM50584476 (preferred) 2-[2,6-Diethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50584476 (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:BDBM50584476 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584476 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584476 Open - 10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem CID166635363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061616/BDB061616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061616/BDB061616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061616/BDB061616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061616/BDB061616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061616/BDB061616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584476 EC50 44 nM High DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584476 EC50 3090 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1