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BDBM50602813

E3L062504
Internal ID: BDB062504
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062504/BDB062504.sdf
Basic Properties
Compound ID
E3L062504
Internal ID
BDB062504
Molecular formula
C26H21FO5
Molecular weight
432.447000
Exact mass
432.137302
XLogP
5.6969
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 15600.00000000 nM
1 activity record(s) imported
InChIKey
NKMNGIDEPKJFPC-UHFFFAOYSA-N
SMILES
COc1ccc2ccc(-c3cccc(OCc4ccc(OCC(=O)O)c(F)c4)c3)cc2c1
Aliases
BDBM50602813 (preferred) 2-[2-Fluoro-4-[[3-(7-methoxynaphthalen-2-yl)phenoxy]methyl]phenoxy]acetic acid (source_name) BDBM50602813 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50602813 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602813 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168285591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ccc(-c3cccc(OCc4ccc(OCC(=O)O)c(F)c4)c3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062504/BDB062504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062504/BDB062504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062504/BDB062504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062504/BDB062504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062504/BDB062504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602813 EC50 15600 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1