< Back to small molecule database

BDBM50179225

E3L047666
Internal ID: BDB047666
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047666/BDB047666.sdf
Basic Properties
Compound ID
E3L047666
Internal ID
BDB047666
Molecular formula
C29H28N2O5
Molecular weight
484.552000
Exact mass
484.199822
XLogP
6.3345
TPSA
86.7200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
GRIXWELRVVWUAG-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
Aliases
BDBM50179225 (preferred) 2-{4-[3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid (source_name) BDBM50179225 (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:BDBM50179225 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179225 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179225 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11620018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047666/BDB047666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047666/BDB047666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047666/BDB047666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047666/BDB047666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047666/BDB047666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179225 EC50 2 nM Very high DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179225 IC50 127 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179225 EC50 430 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1