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BDBM50205088

E3L048437
Internal ID: BDB048437
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048437/BDB048437.sdf
Basic Properties
Compound ID
E3L048437
Internal ID
BDB048437
Molecular formula
C28H28N2O4
Molecular weight
456.542000
Exact mass
456.204907
XLogP
5.3583
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 22.00000000 nM
4 activity record(s) imported
InChIKey
QXVPRNBTJIQOSJ-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1
Aliases
BDBM50205088 (preferred) 2-((3-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(benzyl)amino)acetic acid (source_name) BDBM50205088 (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:BDBM50205088 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50205088 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205088 Open - 10.1016/j.bmcl.2007.01.060 PMID: 17292606
PubChem CID16739272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048437/BDB048437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048437/BDB048437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048437/BDB048437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048437/BDB048437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048437/BDB048437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50205088 IC50 90 nM High DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50205088 EC50 22 nM High DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205088 IC50 240 nM Moderate DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205088 EC50 295 nM Moderate DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1