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BDBM50195085

E3L048143
Internal ID: BDB048143
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048143/BDB048143.sdf
Basic Properties
Compound ID
E3L048143
Internal ID
BDB048143
Molecular formula
C22H23N3O5
Molecular weight
409.442000
Exact mass
409.163771
XLogP
3.2378
TPSA
107.5700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 2300.00000000 nM
4 activity record(s) imported
InChIKey
KGTUYJFJDIORDD-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ncc(CC2(C(=O)O)CCCO2)cn1
Aliases
BDBM50195085 (preferred) 2-((2-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)pyrimidin-5-yl)methyl)-tetrahydrofuran-2-carboxylic acid (source_name) BDBM50195085 (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:BDBM50195085 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195085 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195085 Open - 10.1016/j.bmcl.2006.08.105 PMID: 16979341
PubChem CID44419911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ncc(CC2(C(=O)O)CCCO2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048143/BDB048143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048143/BDB048143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048143/BDB048143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048143/BDB048143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048143/BDB048143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195085 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195085 Ki 7300 nM Low DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195085 EC50 2500 nM Low DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195085 Ki 2300 nM Low DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1