< Back to small molecule database

BDBM50164213

E3L047142
Internal ID: BDB047142
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047142/BDB047142.sdf
Basic Properties
Compound ID
E3L047142
Internal ID
BDB047142
Molecular formula
C19H28O4
Molecular weight
320.429000
Exact mass
320.198759
XLogP
4.4263
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
23 / 1
Activity summary
EC50 unknown 10.00000000 nM
4 activity record(s) imported
InChIKey
AMJNHPNJKQXGKK-UHFFFAOYSA-N
SMILES
CCCc1cc(C(=O)CC)cc(CCC)c1OC(C)(C)C(=O)O
Aliases
BDBM50164213 (preferred) 2-Methyl-2-(4-propionyl-2,6-dipropyl-phenoxy)-propionic acid (source_name) BDBM50164213 (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:BDBM50164213 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50164213 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164213 Open - 10.1021/jm048993p PMID: 15801817
PubChem CID11186282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)CC)cc(CCC)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047142/BDB047142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047142/BDB047142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047142/BDB047142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047142/BDB047142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047142/BDB047142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164213 IC50 480 nM Moderate DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50164213 EC50 10 nM Very high DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50164213 IC50 1220 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50164213 EC50 1300 nM Low DOI: 10.1021/jm048993p
PMID: 15801817 		1