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BDBM28762

E3L001242
Internal ID: BDB001242
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001242/BDB001242.sdf
Basic Properties
Compound ID
E3L001242
Internal ID
BDB001242
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 3.00000000 nM
5 activity record(s) imported
InChIKey
QPKIEBNVIOELIR-HHHXNRCGSA-N
SMILES
CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM28762 (preferred) (2r)-2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)amino]ethyl}phenoxy)-2-Methylbutanoic Acid (source_name) BDBM28762 (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:BDBM28762 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28762 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28762 Open - 10.1074/jbc.M702316200; 10.1021/jm201306q PMID: 17403688; 22081932
PubChem CID16058623 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/BDB001242/BDB001242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001242/BDB001242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001242/BDB001242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001242/BDB001242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001242/BDB001242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28762 EC50 3 nM Very high DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28762 EC50 70 nM High DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28762 Kd 270 nM Moderate DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28762 Ki 88 nM High DOI: 10.1021/jm201306q
PMID: 22081932 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28762 Ki 88 nM High DOI: 10.1074/jbc.M702316200
PMID: 17403688 		1