< Back to small molecule database

BDBM50179248

E3L047689
Internal ID: BDB047689
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047689/BDB047689.sdf
Basic Properties
Compound ID
E3L047689
Internal ID
BDB047689
Molecular formula
C25H25F3N2O5
Molecular weight
490.478000
Exact mass
490.171557
XLogP
6.0764
TPSA
86.7200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1098.00000000 nM
2 activity record(s) imported
InChIKey
IHORVCQOZNLXQR-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2cccc3c2ccn3CCC(=O)O)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50179248 (preferred) 3-{4-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}propanoic acid (source_name) BDBM50179248 (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:BDBM50179248 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179248 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11627300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2cccc3c2ccn3CCC(=O)O)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047689/BDB047689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047689/BDB047689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047689/BDB047689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047689/BDB047689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047689/BDB047689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179248 IC50 1098 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179248 EC50 2190 nM Low DOI: 10.1021/jm0506930
PMID: 16366601 		1