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BDBM50164208

E3L047137
Internal ID: BDB047137
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047137/BDB047137.sdf
Basic Properties
Compound ID
E3L047137
Internal ID
BDB047137
Molecular formula
C18H25NO5
Molecular weight
335.400000
Exact mass
335.173273
XLogP
3.9834
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 60.00000000 nM
4 activity record(s) imported
InChIKey
OOLAPGQQNIFHGH-UHFFFAOYSA-N
SMILES
CCCc1cc2c(OC)noc2c(CCC)c1OC(C)(C)C(=O)O
Aliases
BDBM50164208 (preferred) 2-(3-Methoxy-5,7-dipropyl-benzo[d]isoxazol-6-yloxy)-2-methyl-propionic acid (source_name) BDBM50164208 (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:BDBM50164208 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50164208 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164208 Open - 10.1021/jm048993p PMID: 15801817
PubChem CID9902264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc2c(OC)noc2c(CCC)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047137/BDB047137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047137/BDB047137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047137/BDB047137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047137/BDB047137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047137/BDB047137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164208 IC50 1510 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164208 EC50 60 nM High DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50164208 IC50 1620 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50164208 EC50 1100 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1