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BDBM50213328

E3L048641
Internal ID: BDB048641
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048641/BDB048641.sdf
Basic Properties
Compound ID
E3L048641
Internal ID
BDB048641
Molecular formula
C22H16F3NO4S
Molecular weight
447.434000
Exact mass
447.075214
XLogP
6.0896
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1470.00000000 nM
2 activity record(s) imported
InChIKey
ONHPYXIGAYSAKE-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
Aliases
BDBM50213328 (preferred) 2-(4-Methyl-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid (source_name) BDBM50213328 (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:BDBM50213328 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213328 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213328 Open - 10.1016/j.bmcl.2007.04.047 PMID: 17512197
PubChem CID22504815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048641/BDB048641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048641/BDB048641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048641/BDB048641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048641/BDB048641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048641/BDB048641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213328 IC50 1470 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213328 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1