< Back to small molecule database

BDBM50595945

E3L062264
Internal ID: BDB062264
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062264/BDB062264.sdf
Basic Properties
Compound ID
E3L062264
Internal ID
BDB062264
Molecular formula
C22H14ClF3N2O4
Molecular weight
462.811000
Exact mass
462.059419
XLogP
6.2861
TPSA
88.3500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 1700.00000000 nM
2 activity record(s) imported
InChIKey
RSKUYRRDRPIYIT-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccc[nH]2)cc1
Aliases
BDBM50595945 (preferred) 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid (source_name) BDBM50595945 (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:BDBM50595945 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595945 Open - 10.7270/Q2W66QS1 PMID: 34008974
PubChem CID155920529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccc[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062264/BDB062264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062264/BDB062264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062264/BDB062264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062264/BDB062264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062264/BDB062264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595945 IC50 29000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595945 EC50 1700 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1