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BDBM50584479

E3L061619
Internal ID: BDB061619
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061619/BDB061619.sdf
Basic Properties
Compound ID
E3L061619
Internal ID
BDB061619
Molecular formula
C22H22F3N3O4
Molecular weight
449.429000
Exact mass
449.156241
XLogP
3.9599
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 72.00000000 nM
2 activity record(s) imported
InChIKey
PVNULZXOFJDBNK-UHFFFAOYSA-N
SMILES
Cc1cc(Cn2ncn(-c3cccc(C(F)(F)F)c3)c2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50584479 (preferred) 2-[2,6-Dimethyl-4-[[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50584479 (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:BDBM50584479 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584479 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584479 Open - 10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem CID166635692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2ncn(-c3cccc(C(F)(F)F)c3)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/BDB061619/BDB061619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061619/BDB061619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061619/BDB061619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061619/BDB061619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061619/BDB061619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584479 EC50 72 nM High DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584479 EC50 2526 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1