< Back to small molecule database

BDBM50124374

E3L046163
Internal ID: BDB046163
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046163/BDB046163.sdf
Basic Properties
Compound ID
E3L046163
Internal ID
BDB046163
Molecular formula
C29H31NO5
Molecular weight
473.569000
Exact mass
473.220223
XLogP
6.7025
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 7.60000000 nM
4 activity record(s) imported
InChIKey
YYQQCCCNHSMMAA-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
Aliases
BDBM50124374 (preferred) 3-{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid (source_name) BDBM50124374 (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:BDBM50124374 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50124374 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50124374 Open - 10.1016/s0960-894x(02)01029-6 PMID: 12617924
PubChem CID44383889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046163/BDB046163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046163/BDB046163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046163/BDB046163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046163/BDB046163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046163/BDB046163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124374 EC50 429 nM Moderate DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124374 Ki 7.6 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124374 EC50 485 nM Moderate DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124374 Ki 8.9 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1