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BDBM50401011

E3L055082
Internal ID: BDB055082
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055082/BDB055082.sdf
Basic Properties
Compound ID
E3L055082
Internal ID
BDB055082
Molecular formula
C25H32N2O4
Molecular weight
424.541000
Exact mass
424.236208
XLogP
5.6992
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 620.00000000 nM
3 activity record(s) imported
InChIKey
OBXVXIAVXHBUKR-IBGZPJMESA-N
SMILES
CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50401011 (preferred) (2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]propanoic acid (source_name) BDBM50401011 (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:BDBM50401011 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401011 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401011 Open - 10.1021/jm201306q PMID: 22081932
PubChem CID56945386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055082/BDB055082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055082/BDB055082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055082/BDB055082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055082/BDB055082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055082/BDB055082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50401011 EC50 620 nM Moderate DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401011 EC50 2300 nM Low DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401011 Kd 3300 nM Low DOI: 10.1021/jm201306q
PMID: 22081932 		1