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BDBM50248178

E3L049745
Internal ID: BDB049745
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049745/BDB049745.sdf
Basic Properties
Compound ID
E3L049745
Internal ID
BDB049745
Molecular formula
C25H24N2O4
Molecular weight
416.477000
Exact mass
416.173607
XLogP
4.8990
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 1470.00000000 nM
4 activity record(s) imported
InChIKey
JHSHSRHLYPKZBG-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(C)cc2C(=O)O)c1
Aliases
BDBM50248178 (preferred) 1-methyl-4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1H-pyrrole-3-carboxylic acid (source_name) BDBM50248178 (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:BDBM50248178 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50248178 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248178 Open - 10.1016/j.bmcl.2009.01.030 PMID: 19201606
PubChem CID23402689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(C)cc2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049745/BDB049745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049745/BDB049745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049745/BDB049745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049745/BDB049745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049745/BDB049745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50248178 IC50 5920 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50248178 EC50 1470 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50248178 IC50 1670 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50248178 EC50 2370 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1