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BDBM50401010

E3L055081
Internal ID: BDB055081
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055081/BDB055081.sdf
Basic Properties
Compound ID
E3L055081
Internal ID
BDB055081
Molecular formula
C24H30N2O4
Molecular weight
410.514000
Exact mass
410.220557
XLogP
5.3107
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 122.00000000 nM
3 activity record(s) imported
InChIKey
USWKZMJJTRLMOO-UHFFFAOYSA-N
SMILES
CCCCCCCN(CCc1ccc(OCC(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50401010 (preferred) 2-[4-[2-[1,3-Benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]acetic acid (source_name) BDBM50401010 (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:BDBM50401010 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50401010 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401010 Open - 10.1021/jm201306q PMID: 22081932
PubChem CID56945263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(OCC(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055081/BDB055081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055081/BDB055081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055081/BDB055081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055081/BDB055081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055081/BDB055081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50401010 EC50 122 nM Moderate DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401010 EC50 800 nM Moderate DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50401010 Kd 7700 nM Low DOI: 10.1021/jm201306q
PMID: 22081932 		1