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BDBM50213311

E3L048624
Internal ID: BDB048624
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048624/BDB048624.sdf
Basic Properties
Compound ID
E3L048624
Internal ID
BDB048624
Molecular formula
C25H19F3O4S
Molecular weight
472.484000
Exact mass
472.095615
XLogP
6.7052
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 963.00000000 nM
4 activity record(s) imported
InChIKey
PSCZHGLGZAJATA-UHFFFAOYSA-N
SMILES
O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
Aliases
BDBM50213311 (preferred) 2-(6-(3-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid (source_name) BDBM50213311 (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:BDBM50213311 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213311 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213311 Open - 10.1016/j.bmcl.2007.04.047; 10.1016/j.bmc.2012.04.005 PMID: 17512197; 22564380
PubChem CID44432402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048624/BDB048624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048624/BDB048624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048624/BDB048624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048624/BDB048624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048624/BDB048624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213311 IC50 964 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213311 IC50 963 nM Moderate DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213311 IC50 5790 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213311 IC50 5794 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1