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BDBM50103954

E3L045821
Internal ID: BDB045821
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045821/BDB045821.sdf
Basic Properties
Compound ID
E3L045821
Internal ID
BDB045821
Molecular formula
C22H24N2O5
Molecular weight
396.443000
Exact mass
396.168522
XLogP
3.7788
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 13.00000000 nM
5 activity record(s) imported
InChIKey
PYYRREGNQSPRRH-UHFFFAOYSA-N
SMILES
CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O
Aliases
BDBM50103954 (preferred) 2-Isopropoxy-3-(4-(2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50103954 (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:BDBM50103954 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103954 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103954 Open - 10.1016/s0960-894x(01)00458-9; 10.1016/j.ejmech.2008.01.017; 10.1007/s00044-004-0110-y PMID: 11527737; 18321611
PubChem CID44316826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045821/BDB045821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045821/BDB045821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045821/BDB045821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045821/BDB045821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045821/BDB045821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103954 EC50 500035 nM Low DOI: 10.1007/s00044-004-0110-y 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103954 EC50 2000 nM Low DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103954 EC50 2000 nM Low DOI: 10.1016/j.ejmech.2008.01.017
PMID: 18321611 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103954 EC50 13 nM High DOI: 10.1016/s0960-894x(01)00458-9
PMID: 11527737 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103954 EC50 13 nM High DOI: 10.1016/j.ejmech.2008.01.017
PMID: 18321611 		1