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BDBM50194960

E3L048112
Internal ID: BDB048112
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048112/BDB048112.sdf
Basic Properties
Compound ID
E3L048112
Internal ID
BDB048112
Molecular formula
C23H24N2O4
Molecular weight
392.455000
Exact mass
392.173607
XLogP
4.4639
TPSA
85.4500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 125.00000000 nM
4 activity record(s) imported
InChIKey
BBQCCIAXNMDNRO-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCC2)cn1
Aliases
BDBM50194960 (preferred) 1-((6-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)cyclobutanecarboxylic acid (source_name) BDBM50194960 (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:BDBM50194960 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194960 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194960 Open - 10.1016/j.bmcl.2006.08.110 PMID: 16973358
PubChem CID44419786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2(C(=O)O)CCC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048112/BDB048112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048112/BDB048112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048112/BDB048112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048112/BDB048112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048112/BDB048112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194960 EC50 633 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194960 EC50 238 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194960 EC50 125 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194960 Ki 394 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1