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BDBM50179238

E3L047679
Internal ID: BDB047679
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047679/BDB047679.sdf
Basic Properties
Compound ID
E3L047679
Internal ID
BDB047679
Molecular formula
C25H25F3N2O5
Molecular weight
490.478000
Exact mass
490.171557
XLogP
5.9323
TPSA
86.7200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1298.00000000 nM
2 activity record(s) imported
InChIKey
NXPYXUKYEYUULC-UHFFFAOYSA-N
SMILES
CCCc1c(OCC(C)COc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50179238 (preferred) 2-{4-[2-methyl-3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid (source_name) BDBM50179238 (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:BDBM50179238 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179238 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11511500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCC(C)COc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047679/BDB047679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047679/BDB047679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047679/BDB047679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047679/BDB047679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047679/BDB047679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179238 IC50 1298 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179238 EC50 3030 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1