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BDBM50394341

E3L054995
Internal ID: BDB054995
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054995/BDB054995.sdf
Basic Properties
Compound ID
E3L054995
Internal ID
BDB054995
Molecular formula
C25H34O11
Molecular weight
510.536000
Exact mass
510.210112
XLogP
0.0105
TPSA
200.5300
HBA / HBD
11 / 9
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
EC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
RMPZSLTVINHQDZ-NWKFWMDCSA-N
SMILES
OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Aliases
BDBM50394341 (preferred) (2R,3R,4S,5S,6R)-2-[(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (source_name) BDBM50394341 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50394341 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50394341 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394341 Open - 10.1016/j.bmcl.2012.08.099 PMID: 23031596
PubChem CID10896495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054995/BDB054995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054995/BDB054995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054995/BDB054995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054995/BDB054995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054995/BDB054995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50394341 EC50 >50000 nM Low DOI: 10.1016/j.bmcl.2012.08.099
PMID: 23031596 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50394341 EC50 >50000 nM Low DOI: 10.1016/j.bmcl.2012.08.099
PMID: 23031596 		1