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BDBM50602804

E3L062496
Internal ID: BDB062496
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062496/BDB062496.sdf
Basic Properties
Compound ID
E3L062496
Internal ID
BDB062496
Molecular formula
C24H30O5
Molecular weight
398.499000
Exact mass
398.209324
XLogP
5.6782
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
MNKZDYGBWDHRMX-MDZDMXLPSA-N
SMILES
COc1ccc(/C=C/c2cc(OC)cc(OCCCCCCCC(=O)O)c2)cc1
Aliases
BDBM50602804 (preferred) (E)-8-(3-Methoxy-5-(4-methoxystyryl)phenoxy)octanoic acid (source_name) BDBM50602804 (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:BDBM50602804 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50602804 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602804 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168289957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/c2cc(OC)cc(OCCCCCCCC(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062496/BDB062496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062496/BDB062496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062496/BDB062496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062496/BDB062496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062496/BDB062496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602804 EC50 7500 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50602804 EC50 25800 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1