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BDBM50584481

E3L061621
Internal ID: BDB061621
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061621/BDB061621.sdf
Basic Properties
Compound ID
E3L061621
Internal ID
BDB061621
Molecular formula
C22H22F3N3O5
Molecular weight
465.428000
Exact mass
465.151155
XLogP
3.9481
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 86.00000000 nM
2 activity record(s) imported
InChIKey
UHOIHSUDJSRKMP-UHFFFAOYSA-N
SMILES
Cc1cc(OCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50584481 (preferred) 2-[2,6-Dimethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methoxy]phenoxy]-2-methylpropanoic acid (source_name) BDBM50584481 (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:BDBM50584481 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584481 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584481 Open - 10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem CID166629337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061621/BDB061621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061621/BDB061621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061621/BDB061621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061621/BDB061621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061621/BDB061621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584481 EC50 86 nM High DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584481 EC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1