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BDBM50602807

E3L062499
Internal ID: BDB062499
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062499/BDB062499.sdf
Basic Properties
Compound ID
E3L062499
Internal ID
BDB062499
Molecular formula
C25H23FO6
Molecular weight
438.451000
Exact mass
438.147867
XLogP
5.0557
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 8500.00000000 nM
2 activity record(s) imported
InChIKey
QASIQJGISCBDLW-ONEGZZNKSA-N
SMILES
COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
Aliases
BDBM50602807 (preferred) 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid (source_name) BDBM50602807 (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:BDBM50602807 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50602807 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602807 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID156703595 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)c(F)c3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062499/BDB062499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062499/BDB062499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062499/BDB062499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062499/BDB062499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062499/BDB062499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602807 EC50 8500 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50602807 EC50 28500 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1