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Plantagineoside B

E3L054999
Internal ID: BDB054999
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054999/BDB054999.sdf
Basic Properties
Compound ID
E3L054999
Internal ID
BDB054999
Molecular formula
C31H44O15
Molecular weight
656.678000
Exact mass
656.268021
XLogP
-1.8383
TPSA
259.4500
HBA / HBD
15 / 11
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
EC50 unknown 33100.00000000 nM
2 activity record(s) imported
InChIKey
GPTLRCCVBQZPIL-BTNSERKDSA-N
SMILES
OC[C@H]1O[C@@H](Oc2ccc(CCCC[C@H](O)CCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Aliases
BDBM50394345 (preferred) Plantagineoside B (source_name) BDBM50394345 (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:BDBM50394345 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50394345 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394345 Open - 10.1016/j.bmcl.2012.08.099 PMID: 23031596
PubChem CID71449654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC[C@H]1O[C@@H](Oc2ccc(CCCC[C@H](O)CCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054999/BDB054999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054999/BDB054999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054999/BDB054999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054999/BDB054999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054999/BDB054999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50394345 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:BDBM50394345 EC50 33100 nM Low DOI: 10.1016/j.bmcl.2012.08.099
PMID: 23031596 		1