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BDBM50195075

E3L048133
Internal ID: BDB048133
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048133/BDB048133.sdf
Basic Properties
Compound ID
E3L048133
Internal ID
BDB048133
Molecular formula
C23H26N2O5
Molecular weight
410.470000
Exact mass
410.184172
XLogP
4.0888
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 840.00000000 nM
4 activity record(s) imported
InChIKey
QOQHJKLBIHRPEG-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O
Aliases
BDBM50195075 (preferred) 2-Ethoxy-3-(5-(3-(5-methyl-2-phenyloxazol-4-yl)propoxy)pyridin-2-yl)propanoic acid (source_name) BDBM50195075 (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:BDBM50195075 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195075 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195075 Open - 10.1016/j.bmcl.2006.08.105 PMID: 16979341
PubChem CID44419884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048133/BDB048133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048133/BDB048133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048133/BDB048133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048133/BDB048133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048133/BDB048133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195075 EC50 886 nM Moderate DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195075 Ki 840 nM Moderate DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195075 EC50 887 nM Moderate DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195075 Ki 1100 nM Low DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1