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BDBM50519895

E3L058960
Internal ID: BDB058960
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058960/BDB058960.sdf
Basic Properties
Compound ID
E3L058960
Internal ID
BDB058960
Molecular formula
C17H9ClF3NO3
Molecular weight
367.710000
Exact mass
367.022305
XLogP
5.3790
TPSA
63.3300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JCFDKQYRWFJDNW-UHFFFAOYSA-N
SMILES
O=C(O)c1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1ccccc1
Aliases
BDBM50519895 (preferred) 3-(2-Chloro-6-(trifluoromethyl)phenyl)-5-phenylisoxazole-4-carboxylic acid (source_name) BDBM50519895 (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:BDBM50519895 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519895 Open - 10.1021/acs.jmedchem.9b01372 PMID: 31821760
PubChem CID155491026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058960/BDB058960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058960/BDB058960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058960/BDB058960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058960/BDB058960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058960/BDB058960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519895 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b01372
PMID: 31821760 		1