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BDBM50584485

E3L061625
Internal ID: BDB061625
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061625/BDB061625.sdf
Basic Properties
Compound ID
E3L061625
Internal ID
BDB061625
Molecular formula
C20H17ClF3N3O4
Molecular weight
455.820000
Exact mass
455.085968
XLogP
3.9965
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 162.00000000 nM
2 activity record(s) imported
InChIKey
UOQFUUGMEGWYJM-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
Aliases
BDBM50584485 (preferred) 2-[2-Chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50584485 (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:BDBM50584485 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584485 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584485 Open - 10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem CID166628087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061625/BDB061625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061625/BDB061625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061625/BDB061625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061625/BDB061625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061625/BDB061625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50584485 EC50 162 nM Moderate DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50584485 EC50 2779 nM Low DOI: 10.1021/acs.jmedchem.1c02002
PMID: 35060744 		1