< Back to small molecule database

BDBM50332464

E3L052923
Internal ID: BDB052923
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052923/BDB052923.sdf
Basic Properties
Compound ID
E3L052923
Internal ID
BDB052923
Molecular formula
C23H22F3NO3SSe
Molecular weight
528.454000
Exact mass
529.043771
XLogP
5.2174
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 83.00000000 nM
2 activity record(s) imported
InChIKey
YMULMPRRAPDSFG-UHFFFAOYSA-N
SMILES
CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
Aliases
BDBM50332464 (preferred) 2-(2-Methyl-4-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methylselanyl)phenoxy)butanoic acid (source_name) BDBM50332464 (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:BDBM50332464 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332464 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50332464 Open - 10.1016/j.bmcl.2010.10.103 PMID: 21074432
PubChem CID53317893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052923/BDB052923.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052923/BDB052923.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052923/BDB052923.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052923/BDB052923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052923/BDB052923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50332464 EC50 83 nM High DOI: 10.1016/j.bmcl.2010.10.103
PMID: 21074432 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50332464 EC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2010.10.103
PMID: 21074432 		1