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BDBM50602808

E3L062500
Internal ID: BDB062500
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062500/BDB062500.sdf
Basic Properties
Compound ID
E3L062500
Internal ID
BDB062500
Molecular formula
C25H24O6
Molecular weight
420.461000
Exact mass
420.157288
XLogP
4.9166
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 15620.00000000 nM
2 activity record(s) imported
InChIKey
NUVYCAHOYFZZTL-ONEGZZNKSA-N
SMILES
COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)cc3)c2)cc1
Aliases
BDBM50602808 (preferred) 2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid (source_name) BDBM50602808 (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:BDBM50602808 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50602808 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602808 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168290747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)cc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062500/BDB062500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062500/BDB062500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062500/BDB062500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062500/BDB062500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062500/BDB062500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602808 EC50 20800 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50602808 EC50 15620 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1