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BDBM50467801

E3L057375
Internal ID: BDB057375
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057375/BDB057375.sdf
Basic Properties
Compound ID
E3L057375
Internal ID
BDB057375
Molecular formula
C24H24O5
Molecular weight
392.451000
Exact mass
392.162374
XLogP
4.9733
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 4560.00000000 nM
2 activity record(s) imported
InChIKey
FHMQVNRYYFFGCI-UHFFFAOYSA-N
SMILES
Cc1cc(OCCCOc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
Aliases
BDBM50467801 (preferred) 2-[2-Methyl-4-[3-(4-phenylphenoxy)propoxy]phenoxy]acetic acid (source_name) BDBM50467801 (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:BDBM50467801 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50467801 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467801 Open - 10.1016/j.ejmech.2018.09.071 PMID: 30296685
PubChem CID145982210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCCCOc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057375/BDB057375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057375/BDB057375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057375/BDB057375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057375/BDB057375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057375/BDB057375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50467801 EC50 5260 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50467801 EC50 4560 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1