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BDBM50179229

E3L047670
Internal ID: BDB047670
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047670/BDB047670.sdf
Basic Properties
Compound ID
E3L047670
Internal ID
BDB047670
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 18.00000000 nM
3 activity record(s) imported
InChIKey
DMGBQZXHAZWKHM-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
Aliases
BDBM50179229 (preferred) 2-{5-[3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid (source_name) BDBM50179229 (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:BDBM50179229 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179229 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179229 Open - 10.1021/jm0506930 PMID: 16366601
PubChem CID11677450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047670/BDB047670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047670/BDB047670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047670/BDB047670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047670/BDB047670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047670/BDB047670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179229 EC50 18 nM High DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179229 IC50 120 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179229 EC50 290 nM Moderate DOI: 10.1021/jm0506930
PMID: 16366601 		1