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BDBM50189964

E3L047927
Internal ID: BDB047927
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047927/BDB047927.sdf
Basic Properties
Compound ID
E3L047927
Internal ID
BDB047927
Molecular formula
C23H27F3O5
Molecular weight
440.458000
Exact mass
440.181059
XLogP
5.3660
TPSA
53.9900
HBA / HBD
5 / 0
Rotatable bonds
11
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 1010.00000000 nM
2 activity record(s) imported
InChIKey
MTIFUIXRGBEXCE-UHFFFAOYSA-N
SMILES
CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)c(C)c1
Aliases
BDBM50189964 (preferred) Methyl 2-(2-methyl-4-(3-(2-propyl-4-(trifluoromethyl)phenoxy)propoxy)phenoxy)acetate (source_name) BDBM50189964 (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:BDBM50189964 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189964 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189964 Open - 10.1016/j.bmcl.2006.06.028 PMID: 16797985
PubChem CID44415602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047927/BDB047927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047927/BDB047927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047927/BDB047927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047927/BDB047927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047927/BDB047927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189964 EC50 1010 nM Low DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189964 EC50 1261 nM Low DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1