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BDBM50377313

E3L054445
Internal ID: BDB054445
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054445/BDB054445.sdf
Basic Properties
Compound ID
E3L054445
Internal ID
BDB054445
Molecular formula
C29H34N2O6
Molecular weight
506.599000
Exact mass
506.241687
XLogP
5.5542
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 209.00000000 nM
4 activity record(s) imported
InChIKey
XIUDSCBTVUHYMN-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
Aliases
BDBM50377313 (preferred) 3-[3-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid (source_name) BDBM50377313 (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:BDBM50377313 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50377313 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377313 Open - 10.1016/j.bmcl.2008.05.014 PMID: 18511276
PubChem CID44449128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054445/BDB054445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054445/BDB054445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054445/BDB054445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054445/BDB054445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054445/BDB054445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377313 IC50 >27300 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377313 EC50 >7500 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377313 IC50 7620 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377313 EC50 209 nM Moderate DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1