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BDBM50467805

E3L057378
Internal ID: BDB057378
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057378/BDB057378.sdf
Basic Properties
Compound ID
E3L057378
Internal ID
BDB057378
Molecular formula
C19H19BrO5
Molecular weight
407.260000
Exact mass
406.041586
XLogP
4.2477
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 1670.00000000 nM
2 activity record(s) imported
InChIKey
QMCXGQFVAXBZTK-UHFFFAOYSA-N
SMILES
O=C(O)CC1COc2cc(OCCCOc3cccc(Br)c3)ccc21
Aliases
BDBM50467805 (preferred) 2-[6-[3-(3-Bromophenoxy)propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (source_name) BDBM50467805 (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:BDBM50467805 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50467805 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467805 Open - 10.1016/j.ejmech.2018.09.071 PMID: 30296685
PubChem CID145992078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC1COc2cc(OCCCOc3cccc(Br)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057378/BDB057378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057378/BDB057378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057378/BDB057378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057378/BDB057378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057378/BDB057378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50467805 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:BDBM50467805 EC50 1670 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1