< Back to small molecule database

BDBM28763

E3L001243
Internal ID: BDB001243
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001243/BDB001243.sdf
Basic Properties
Compound ID
E3L001243
Internal ID
BDB001243
Molecular formula
C27H36N2O4
Molecular weight
452.595000
Exact mass
452.267508
XLogP
6.4794
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 56.00000000 nM
5 activity record(s) imported
InChIKey
QPKIEBNVIOELIR-MHZLTWQESA-N
SMILES
CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM28763 (preferred) (2s)-2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)amino]ethyl}phenoxy)-2-Methylbutanoic Acid (source_name) BDBM28763 (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:BDBM28763 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28763 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28763 Open - 10.1074/jbc.M702316200; 10.1021/jm201306q PMID: 17403688; 22081932
PubChem CID16058624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001243/BDB001243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001243/BDB001243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001243/BDB001243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001243/BDB001243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001243/BDB001243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28763 EC50 56 nM High DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28763 EC50 590 nM Moderate DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28763 Kd 2000 nM Low DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28763 Ki 971 nM Moderate DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28763 Ki 971 nM Moderate DOI: 10.1074/jbc.M702316200
PMID: 17403688 		1