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BDBM50041008

E3L044783
Internal ID: BDB044783
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044783/BDB044783.sdf
Basic Properties
Compound ID
E3L044783
Internal ID
BDB044783
Molecular formula
C25H25NO8S
Molecular weight
499.541000
Exact mass
499.130088
XLogP
4.1009
TPSA
120.3900
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
MOFZYTWOPPTCMO-DEDYPNTBSA-N
SMILES
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O
Aliases
BDBM50041008 (preferred) BDBM50041008 (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:BDBM50041008 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041008 Open - 10.1016/j.bmcl.2014.11.052 PMID: 25491112
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044783/BDB044783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044783/BDB044783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044783/BDB044783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044783/BDB044783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044783/BDB044783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50041008 EC50 12 nM High DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1