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BDBM50195084

E3L048142
Internal ID: BDB048142
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048142/BDB048142.sdf
Basic Properties
Compound ID
E3L048142
Internal ID
BDB048142
Molecular formula
C24H26N2O5
Molecular weight
422.481000
Exact mass
422.184172
XLogP
4.1512
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
QEQCZUPXQNXGFY-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1
Aliases
BDBM50195084 (preferred) 2-((5-(2-(5-Methyl-2-m-tolyloxazol-4-yl)ethoxy)pyridin-2-yl)methyl)-tetrahydrofuran-2-carboxylic acid (source_name) BDBM50195084 (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:BDBM50195084 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195084 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195084 Open - 10.1016/j.bmcl.2006.08.105 PMID: 16979341
PubChem CID44419906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048142/BDB048142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048142/BDB048142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048142/BDB048142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048142/BDB048142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048142/BDB048142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195084 EC50 867 nM Moderate DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195084 Ki 1100 nM Low DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195084 EC50 12 nM High DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195084 Ki 43 nM High DOI: 10.1016/j.bmcl.2006.08.105
PMID: 16979341 		1