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BDBM50212712

E3L048604
Internal ID: BDB048604
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048604/BDB048604.sdf
Basic Properties
Compound ID
E3L048604
Internal ID
BDB048604
Molecular formula
C26H23F3O5S
Molecular weight
504.526000
Exact mass
504.121829
XLogP
6.4086
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 672.00000000 nM
1 activity record(s) imported
InChIKey
MQQUYERLSYUAIA-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2
Aliases
BDBM50212712 (preferred) {7-[4-(4-Trifluoromethoxy-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic acid (source_name) BDBM50212712 (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:BDBM50212712 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212712 Open - 10.1016/j.bmcl.2007.04.046 PMID: 17498950
PubChem CID22280124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048604/BDB048604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048604/BDB048604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048604/BDB048604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048604/BDB048604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048604/BDB048604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212712 IC50 672 nM Moderate DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1