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BDBM50332469

E3L052928
Internal ID: BDB052928
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052928/BDB052928.sdf
Basic Properties
Compound ID
E3L052928
Internal ID
BDB052928
Molecular formula
C23H21F4NO3SSe
Molecular weight
546.444000
Exact mass
547.034349
XLogP
5.3565
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
LXEMIQTUYWFWFY-UHFFFAOYSA-N
SMILES
Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O
Aliases
BDBM50332469 (preferred) 2-(4-((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylselanyl)-2-methylphenoxy)-2-methylpropanoic acid (source_name) BDBM50332469 (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:BDBM50332469 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50332469 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50332469 Open - 10.1016/j.bmcl.2010.10.103 PMID: 21074432
PubChem CID50925504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052928/BDB052928.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052928/BDB052928.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052928/BDB052928.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052928/BDB052928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052928/BDB052928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50332469 EC50 25 nM High DOI: 10.1016/j.bmcl.2010.10.103
PMID: 21074432 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50332469 EC50 290 nM Moderate DOI: 10.1016/j.bmcl.2010.10.103
PMID: 21074432 		1