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BDBM50212704

E3L048596
Internal ID: BDB048596
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048596/BDB048596.sdf
Basic Properties
Compound ID
E3L048596
Internal ID
BDB048596
Molecular formula
C25H23ClO4S
Molecular weight
454.975000
Exact mass
454.100558
XLogP
6.1634
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3910.00000000 nM
1 activity record(s) imported
InChIKey
PUTRDWOXGQZTNK-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(Cl)cc3)cc2)c2c1CCC2
Aliases
BDBM50212704 (preferred) {7-[4-(4-Chloro-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic acid (source_name) BDBM50212704 (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:BDBM50212704 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212704 Open - 10.1016/j.bmcl.2007.04.046 PMID: 17498950
PubChem CID22280173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(SCc2ccc(OCc3ccc(Cl)cc3)cc2)c2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048596/BDB048596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048596/BDB048596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048596/BDB048596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048596/BDB048596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048596/BDB048596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212704 IC50 3910 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1