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BDBM50401009

E3L055080
Internal ID: BDB055080
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055080/BDB055080.sdf
Basic Properties
Compound ID
E3L055080
Internal ID
BDB055080
Molecular formula
C31H36N2O4
Molecular weight
500.639000
Exact mass
500.267508
XLogP
6.9220
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
15
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 1720.00000000 nM
2 activity record(s) imported
InChIKey
CSFPOCDMBLMFTM-GDLZYMKVSA-N
SMILES
CCCCCCCN(CCc1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50401009 (preferred) (2R)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoic acid (source_name) BDBM50401009 (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:BDBM50401009 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401009 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401009 Open - 10.1021/jm201306q PMID: 22081932
PubChem CID56945264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055080/BDB055080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055080/BDB055080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055080/BDB055080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055080/BDB055080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055080/BDB055080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50401009 EC50 1720 nM Low DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401009 EC50 2700 nM Low DOI: 10.1021/jm201306q
PMID: 22081932 		1