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BDBM50275536

E3L050684
Internal ID: BDB050684
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050684/BDB050684.sdf
Basic Properties
Compound ID
E3L050684
Internal ID
BDB050684
Molecular formula
C18H26O7S
Molecular weight
386.466000
Exact mass
386.139924
XLogP
2.5917
TPSA
99.1300
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
IXWNDVRUEDVCRD-RHNCMZPLSA-N
SMILES
CS(=O)(=O)Oc1ccc(CCCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
Aliases
BDBM50275536 (preferred) BDBM50275536 (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:BDBM50275536 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275536 Open - 10.1016/j.bmcl.2008.08.112 PMID: 18805005
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Oc1ccc(CCCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050684/BDB050684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050684/BDB050684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050684/BDB050684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050684/BDB050684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050684/BDB050684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50275536 EC50 2500 nM Low DOI: 10.1016/j.bmcl.2008.08.112
PMID: 18805005 		1