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BDBM50385194

E3L054740
Internal ID: BDB054740
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054740/BDB054740.sdf
Basic Properties
Compound ID
E3L054740
Internal ID
BDB054740
Molecular formula
C30H34O5
Molecular weight
474.597000
Exact mass
474.240624
XLogP
6.4321
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
KEUWMDZMXVQKJB-RUZDIDTESA-N
SMILES
CCc1ccc(O[C@H](CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
Aliases
BDBM50385194 (preferred) 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)pentoxy]-2-methylphenyl]propanoic acid (source_name) BDBM50385194 (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:BDBM50385194 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50385194 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385194 Open - 10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem CID58754075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(O[C@H](CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054740/BDB054740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054740/BDB054740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054740/BDB054740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054740/BDB054740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054740/BDB054740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385194 IC50 8913 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385194 IC50 18 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1