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BDBM50214916

E3L048702
Internal ID: BDB048702
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048702/BDB048702.sdf
Basic Properties
Compound ID
E3L048702
Internal ID
BDB048702
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 7.00000000 nM
2 activity record(s) imported
InChIKey
LJUBGDUGJBRUJW-UHFFFAOYSA-N
SMILES
CCC(Oc1cccc(CN(CCCOc2ccc3c(c2)OCO3)c2nc3ccccc3o2)c1)C(=O)O
Aliases
BDBM50214916 (preferred) 2-(3-(((3-(Benzo[d][1,3]dioxol-5-yloxy)propyl)(benzo[d]oxazol-2-yl)amino)methyl)phenoxy)butanoic acid (source_name) BDBM50214916 (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:BDBM50214916 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214916 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214916 Open - 10.1016/j.bmcl.2007.05.066 PMID: 17553678
PubChem CID44440786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Oc1cccc(CN(CCCOc2ccc3c(c2)OCO3)c2nc3ccccc3o2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048702/BDB048702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048702/BDB048702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048702/BDB048702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048702/BDB048702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048702/BDB048702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214916 EC50 7 nM Very high DOI: 10.1016/j.bmcl.2007.05.066
PMID: 17553678 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214916 EC50 1800 nM Low DOI: 10.1016/j.bmcl.2007.05.066
PMID: 17553678 		1