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BDBM50584492

E3L061632
Internal ID: BDB061632
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061632/BDB061632.sdf
Basic Properties
Compound ID
E3L061632
Internal ID
BDB061632
Molecular formula
C21H17F6N3O5
Molecular weight
505.371000
Exact mass
505.107240
XLogP
4.2417
TPSA
95.5800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 273.00000000 nM
2 activity record(s) imported
InChIKey
PFRJTIMCBPCWPY-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
Aliases
BDBM50584492 (preferred) 2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (source_name) BDBM50584492 (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:BDBM50584492 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584492 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584492 Open - 10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem CID166631251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061632/BDB061632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061632/BDB061632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061632/BDB061632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061632/BDB061632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061632/BDB061632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584492 EC50 273 nM Moderate DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584492 EC50 1654 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1