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BDBM50148451

E3L046723
Internal ID: BDB046723
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046723/BDB046723.sdf
Basic Properties
Compound ID
E3L046723
Internal ID
BDB046723
Molecular formula
C24H28O6
Molecular weight
412.482000
Exact mass
412.188589
XLogP
3.5279
TPSA
71.0600
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
OWWFIAVRQGBXIV-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)OC
Aliases
BDBM50148451 (preferred) Dimethyl 4-[2-(5,6,7,8-tetrahydro-2-naphthoxy)ethoxy]benzylmalonate (source_name) BDBM50148451 (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:BDBM50148451 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148451 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148451 Open - 10.1016/j.bmcl.2004.04.053 PMID: 15177462
PubChem CID9844554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046723/BDB046723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046723/BDB046723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046723/BDB046723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046723/BDB046723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046723/BDB046723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148451 EC50 30 nM High DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148451 EC50 1500 nM Low DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1