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BDBM50373915

E3L054362
Internal ID: BDB054362
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054362/BDB054362.sdf
Basic Properties
Compound ID
E3L054362
Internal ID
BDB054362
Molecular formula
C21H27NO4S
Molecular weight
389.517000
Exact mass
389.166079
XLogP
4.6035
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
RSMDTYFYMJISKA-NBEIKUQISA-N
SMILES
Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)s2)cc1
Aliases
BDBM50373915 (preferred) BDBM50373915 (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:BDBM50373915 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373915 Open - 10.1016/j.bmc.2007.10.007 PMID: 17964792
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054362/BDB054362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054362/BDB054362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054362/BDB054362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054362/BDB054362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054362/BDB054362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373915 EC50 300 nM Moderate DOI: 10.1016/j.bmc.2007.10.007
PMID: 17964792 		1