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BDBM50213310

E3L048623
Internal ID: BDB048623
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048623/BDB048623.sdf
Basic Properties
Compound ID
E3L048623
Internal ID
BDB048623
Molecular formula
C26H21F3O4S
Molecular weight
486.511000
Exact mass
486.111265
XLogP
7.0136
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4677.00000000 nM
4 activity record(s) imported
InChIKey
YDNAXUMKGRAZTP-UHFFFAOYSA-N
SMILES
Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
Aliases
BDBM50213310 (preferred) 2-(6-(2-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)-5-methylbenzo[b]thiophen-3-yl)acetic acid (source_name) BDBM50213310 (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:BDBM50213310 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213310 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213310 Open - 10.1016/j.bmcl.2007.04.047; 10.1016/j.bmc.2012.04.005 PMID: 17512197; 22564380
PubChem CID44432401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048623/BDB048623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048623/BDB048623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048623/BDB048623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048623/BDB048623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048623/BDB048623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213310 IC50 4677 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213310 IC50 4680 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213310 IC50 7586 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213310 IC50 7580 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1