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(1R,2S,5R,6R)-5'-O-methylpluviatilol

E3L054500
Internal ID: BDB054500
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054500/BDB054500.sdf
Basic Properties
Compound ID
E3L054500
Internal ID
BDB054500
Molecular formula
C21H22O7
Molecular weight
386.400000
Exact mass
386.136553
XLogP
3.2133
TPSA
75.6100
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
EC50 unknown 22600.00000000 nM
2 activity record(s) imported
InChIKey
WQXZSCSXVJCPOG-MFRYECHYSA-N
SMILES
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1O
Aliases
BDBM50379792 (preferred) (1R,2S,5R,6R)-5'-O-methylpluviatilol (source_name) BDBM50379792 (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:BDBM50379792 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50379792 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379792 Open - 10.1016/j.bmcl.2012.01.136 PMID: 22381047
PubChem CID57404419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054500/BDB054500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054500/BDB054500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054500/BDB054500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054500/BDB054500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054500/BDB054500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50379792 EC50 >60000 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50379792 EC50 22600 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1