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BDBM50519889

E3L058954
Internal ID: BDB058954
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058954/BDB058954.sdf
Basic Properties
Compound ID
E3L058954
Internal ID
BDB058954
Molecular formula
C28H22ClF3N2O4
Molecular weight
542.941000
Exact mass
542.122020
XLogP
7.8884
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QKYNQIMGGOSFRD-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
Aliases
BDBM50519889 (preferred) Tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate (source_name) BDBM50519889 (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:BDBM50519889 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519889 Open - 10.1021/acs.jmedchem.9b01372 PMID: 31821760
PubChem CID155532294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058954/BDB058954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058954/BDB058954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058954/BDB058954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058954/BDB058954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058954/BDB058954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519889 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b01372
PMID: 31821760 		1