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BDBM50344230

E3L053281
Internal ID: BDB053281
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053281/BDB053281.sdf
Basic Properties
Compound ID
E3L053281
Internal ID
BDB053281
Molecular formula
C26H25F3N2O4S
Molecular weight
518.557000
Exact mass
518.148713
XLogP
7.1207
TPSA
85.4500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 830.00000000 nM
2 activity record(s) imported
InChIKey
FKARFQGYDAKAKQ-UHFFFAOYSA-N
SMILES
CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
Aliases
BDBM50344230 (preferred) 2-[3-[2-[4-Isopropyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]ethyl]-1,2-benzisoxazol-6-yloxy]-2-methylpropionic acid (source_name) BDBM50344230 (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:BDBM50344230 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344230 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344230 Open - 10.1016/j.bmc.2011.03.053 PMID: 21515063
PubChem CID54582796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053281/BDB053281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053281/BDB053281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053281/BDB053281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053281/BDB053281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053281/BDB053281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344230 EC50 830 nM Moderate DOI: 10.1016/j.bmc.2011.03.053
PMID: 21515063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344230 EC50 5100 nM Low DOI: 10.1016/j.bmc.2011.03.053
PMID: 21515063 		1