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BDBM50194956

E3L048108
Internal ID: BDB048108
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048108/BDB048108.sdf
Basic Properties
Compound ID
E3L048108
Internal ID
BDB048108
Molecular formula
C24H28N2O4
Molecular weight
408.498000
Exact mass
408.204907
XLogP
4.9559
TPSA
85.4500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 360.00000000 nM
4 activity record(s) imported
InChIKey
PZBKYICTVQFMDF-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(CC(C)C)C(=O)O)cn1
Aliases
BDBM50194956 (preferred) 4-Methyl-2-((6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)pentanoic acid (source_name) BDBM50194956 (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:BDBM50194956 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194956 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194956 Open - 10.1016/j.bmcl.2006.08.110 PMID: 16973358
PubChem CID44419769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(CC(C)C)C(=O)O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048108/BDB048108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048108/BDB048108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048108/BDB048108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048108/BDB048108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048108/BDB048108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194956 EC50 430 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194956 EC50 1720 nM Low DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194956 EC50 1650 nM Low DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194956 Ki 360 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1