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BDBM50212703

E3L048595
Internal ID: BDB048595
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048595/BDB048595.sdf
Basic Properties
Compound ID
E3L048595
Internal ID
BDB048595
Molecular formula
C25H24O4S
Molecular weight
420.530000
Exact mass
420.139530
XLogP
5.5100
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 7570.00000000 nM
2 activity record(s) imported
InChIKey
XWYVNCGVZFRLFM-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2
Aliases
BDBM50212703 (preferred) [7-(4-Benzyloxy-benzylsulfanyl)-indan-4-yloxy]-acetic Acid (source_name) BDBM50212703 (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:BDBM50212703 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50212703 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212703 Open - 10.1016/j.bmcl.2007.04.046 PMID: 17498950
PubChem CID22279993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048595/BDB048595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048595/BDB048595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048595/BDB048595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048595/BDB048595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048595/BDB048595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212703 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212703 IC50 7570 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1