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BDBM50467811

E3L057384
Internal ID: BDB057384
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057384/BDB057384.sdf
Basic Properties
Compound ID
E3L057384
Internal ID
BDB057384
Molecular formula
C20H22O5
Molecular weight
342.391000
Exact mass
342.146724
XLogP
3.7936
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 1750.00000000 nM
2 activity record(s) imported
InChIKey
YSUZPMOYIQCPNL-UHFFFAOYSA-N
SMILES
Cc1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1
Aliases
BDBM50467811 (preferred) 2-[6-[3-(3-Methylphenoxy)propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (source_name) BDBM50467811 (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:BDBM50467811 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50467811 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467811 Open - 10.1016/j.ejmech.2018.09.071 PMID: 30296685
PubChem CID145989198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057384/BDB057384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057384/BDB057384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057384/BDB057384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057384/BDB057384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057384/BDB057384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50467811 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50467811 EC50 1750 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1