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BDBM50214914

E3L048700
Internal ID: BDB048700
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048700/BDB048700.sdf
Basic Properties
Compound ID
E3L048700
Internal ID
BDB048700
Molecular formula
C29H32N2O5
Molecular weight
488.584000
Exact mass
488.231122
XLogP
6.1623
TPSA
85.0300
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
NPCOVXRHNOWSPC-UHFFFAOYSA-N
SMILES
CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2C)c2nc3ccccc3o2)c1)C(=O)O
Aliases
BDBM50214914 (preferred) 2-(3-((Benzo[d]oxazol-2-yl(3-(2,4-dimethylphenoxy)propyl)amino)methyl)phenoxy)butanoic acid (source_name) BDBM50214914 (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:BDBM50214914 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214914 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214914 Open - 10.1016/j.bmcl.2007.05.066 PMID: 17553678
PubChem CID44440790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2C)c2nc3ccccc3o2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048700/BDB048700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048700/BDB048700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048700/BDB048700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048700/BDB048700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048700/BDB048700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214914 EC50 1 nM Very high DOI: 10.1016/j.bmcl.2007.05.066
PMID: 17553678 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214914 EC50 130 nM Moderate DOI: 10.1016/j.bmcl.2007.05.066
PMID: 17553678 		1