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BDBM50595947

E3L062266
Internal ID: BDB062266
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062266/BDB062266.sdf
Basic Properties
Compound ID
E3L062266
Internal ID
BDB062266
Molecular formula
C23H16ClF3N2O4
Molecular weight
476.838000
Exact mass
476.075069
XLogP
6.2965
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
XQSIJYWHJXLYDF-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c1
Aliases
BDBM50595947 (preferred) 4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-(1-methylpyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid (source_name) BDBM50595947 (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:BDBM50595947 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595947 Open - 10.7270/Q2W66QS1 PMID: 34008974
PubChem CID168273918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062266/BDB062266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062266/BDB062266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062266/BDB062266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062266/BDB062266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062266/BDB062266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595947 IC50 20000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595947 EC50 1200 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1