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ethyl 2-[3-[(Z)-pentadec-8-enyl]phenoxy]acetate

E3L062544
Internal ID: BDB062544
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062544/BDB062544.sdf
Basic Properties
Compound ID
E3L062544
Internal ID
BDB062544
Molecular formula
C25H40O3
Molecular weight
388.592000
Exact mass
388.297745
XLogP
7.0382
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
17
Heavy atoms / rings
28 / 1
Activity summary
EC50 unknown 4400.00000000 nM
2 activity record(s) imported
InChIKey
WPJUNGSMJWIICZ-KTKRTIGZSA-N
SMILES
CCCCCC/C=C\CCCCCCCc1cccc(OCC(=O)OCC)c1
Aliases
BDBM50603424 (preferred) ethyl 2-[3-[(Z)-pentadec-8-enyl]phenoxy]acetate (source_name) BDBM50603424 (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:BDBM50603424 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603424 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603424 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID168284867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC/C=C\CCCCCCCc1cccc(OCC(=O)OCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062544/BDB062544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062544/BDB062544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062544/BDB062544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062544/BDB062544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062544/BDB062544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603424 EC50 4400 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50603424 EC50 >50000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1