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BDBM50179241

E3L047682
Internal ID: BDB047682
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047682/BDB047682.sdf
Basic Properties
Compound ID
E3L047682
Internal ID
BDB047682
Molecular formula
C23H21F3N2O5
Molecular weight
462.424000
Exact mass
462.140256
XLogP
5.2962
TPSA
86.7200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1495.00000000 nM
2 activity record(s) imported
InChIKey
FVIOTIMMQMLVMV-UHFFFAOYSA-N
SMILES
CCCc1c(OCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50179241 (preferred) 2-{4-[2-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)ethoxy]-1H-indol-1-yl}ethanoic acid (source_name) BDBM50179241 (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:BDBM50179241 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179241 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11431152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047682/BDB047682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047682/BDB047682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047682/BDB047682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047682/BDB047682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047682/BDB047682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179241 IC50 1495 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179241 EC50 >10000 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1