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BDBM50519880

E3L058945
Internal ID: BDB058945
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058945/BDB058945.sdf
Basic Properties
Compound ID
E3L058945
Internal ID
BDB058945
Molecular formula
C19H12ClF3N2O4
Molecular weight
424.762000
Exact mass
424.043769
XLogP
5.2727
TPSA
92.4300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YEPQOFBDMBVDLQ-UHFFFAOYSA-N
SMILES
Cc1onc(-c2c(Cl)cccc2C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)cc1
Aliases
BDBM50519880 (preferred) 4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid (source_name) BDBM50519880 (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:BDBM50519880 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519880 Open - 10.1021/acs.jmedchem.9b01372 PMID: 31821760
PubChem CID155541575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1onc(-c2c(Cl)cccc2C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058945/BDB058945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058945/BDB058945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058945/BDB058945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058945/BDB058945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058945/BDB058945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519880 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b01372
PMID: 31821760 		1