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BDBM50213324

E3L048637
Internal ID: BDB048637
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048637/BDB048637.sdf
Basic Properties
Compound ID
E3L048637
Internal ID
BDB048637
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 679.00000000 nM
1 activity record(s) imported
InChIKey
MKYMMWPWWXRSRX-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)coc2c1
Aliases
BDBM50213324 (preferred) 2-(6-((4-Methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methoxy)benzofuran-3-yl)acetic acid (source_name) BDBM50213324 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213324 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213324 Open - 10.1016/j.bmcl.2007.04.047 PMID: 17512197
PubChem CID44432395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)coc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048637/BDB048637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048637/BDB048637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048637/BDB048637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048637/BDB048637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048637/BDB048637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213324 IC50 679 nM Moderate DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1