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BDBM50214897

E3L048683
Internal ID: BDB048683
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048683/BDB048683.sdf
Basic Properties
Compound ID
E3L048683
Internal ID
BDB048683
Molecular formula
C28H28N2O7
Molecular weight
504.539000
Exact mass
504.189651
XLogP
5.2742
TPSA
103.4900
HBA / HBD
8 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
ZJHMLHBLYRTTLG-UHFFFAOYSA-N
SMILES
CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc4c(cc3o2)OCO4)c1)C(=O)O
Aliases
BDBM50214897 (preferred) 2-[3-[[[1,3]Dioxolo[4,5-f][1,3]benzoxazol-6-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid (source_name) BDBM50214897 (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:BDBM50214897 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214897 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214897 Open - 10.1016/j.bmcl.2007.05.066 PMID: 17553678
PubChem CID44440782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc4c(cc3o2)OCO4)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048683/BDB048683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048683/BDB048683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048683/BDB048683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048683/BDB048683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048683/BDB048683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214897 EC50 5 nM Very high DOI: 10.1016/j.bmcl.2007.05.066
PMID: 17553678 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214897 EC50 1600 nM Low DOI: 10.1016/j.bmcl.2007.05.066
PMID: 17553678 		1