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Ethyl 2-methyl-2-(3-pentadecylphenoxy)propanoate

E3L062541
Internal ID: BDB062541
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062541/BDB062541.sdf
Basic Properties
Compound ID
E3L062541
Internal ID
BDB062541
Molecular formula
C27H46O3
Molecular weight
418.662000
Exact mass
418.344695
XLogP
8.0408
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
18
Heavy atoms / rings
30 / 1
Activity summary
EC50 unknown 3900.00000000 nM
2 activity record(s) imported
InChIKey
CUHHJCVKNPPRKL-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1
Aliases
BDBM50603421 (preferred) Ethyl 2-methyl-2-(3-pentadecylphenoxy)propanoate (source_name) BDBM50603421 (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:BDBM50603421 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603421 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603421 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID118534004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062541/BDB062541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062541/BDB062541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062541/BDB062541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062541/BDB062541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062541/BDB062541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603421 EC50 8900 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50603421 EC50 3900 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1