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BDBM50603425

E3L062545
Internal ID: BDB062545
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062545/BDB062545.sdf
Basic Properties
Compound ID
E3L062545
Internal ID
BDB062545
Molecular formula
C27H44O3
Molecular weight
416.646000
Exact mass
416.329045
XLogP
7.8168
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
17
Heavy atoms / rings
30 / 1
Activity summary
EC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
AHZAMYALIFSBPS-QXMHVHEDSA-N
SMILES
CCCCCC/C=C\CCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1
Aliases
BDBM50603425 (preferred) ethyl 2-methyl-2-[3-[(Z)-pentadec-8-enyl]phenoxy]propanoate (source_name) BDBM50603425 (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:BDBM50603425 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603425 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603425 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID168284598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC/C=C\CCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062545/BDB062545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062545/BDB062545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062545/BDB062545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062545/BDB062545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062545/BDB062545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603425 EC50 67000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50603425 EC50 >50000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1