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BDBM50212694

E3L048586
Internal ID: BDB048586
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048586/BDB048586.sdf
Basic Properties
Compound ID
E3L048586
Internal ID
BDB048586
Molecular formula
C26H22F4O4S
Molecular weight
506.517000
Exact mass
506.117493
XLogP
6.6679
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 3110.00000000 nM
1 activity record(s) imported
InChIKey
QNQHQOYJFFIDLN-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(SCc2ccc(F)cc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
Aliases
BDBM50212694 (preferred) 2-(7-(2-(4-(trifluoromethyl)benzyloxy)-4-fluorobenzylthio)-2,3-dihydro-1H-inden-4-yloxy)acetic acid (source_name) BDBM50212694 (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:BDBM50212694 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212694 Open - 10.1016/j.bmcl.2007.04.046 PMID: 17498950
PubChem CID44432125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(SCc2ccc(F)cc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048586/BDB048586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048586/BDB048586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048586/BDB048586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048586/BDB048586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048586/BDB048586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212694 IC50 3110 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1