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BDBM50519882

E3L058947
Internal ID: BDB058947
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058947/BDB058947.sdf
Basic Properties
Compound ID
E3L058947
Internal ID
BDB058947
Molecular formula
C24H16ClF3N2O4
Molecular weight
488.849000
Exact mass
488.075069
XLogP
6.6967
TPSA
95.5900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CHHBYHCOKFQFSF-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc(O)c2)cc1
Aliases
BDBM50519882 (preferred) 4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid (source_name) BDBM50519882 (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:BDBM50519882 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519882 Open - 10.1021/acs.jmedchem.9b01372 PMID: 31821760
PubChem CID154649065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc(O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058947/BDB058947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058947/BDB058947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058947/BDB058947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058947/BDB058947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058947/BDB058947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519882 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.9b01372
PMID: 31821760 		1