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Xanthomicrol

E3L055398
Internal ID: BDB055398
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055398/BDB055398.sdf
Basic Properties
Compound ID
E3L055398
Internal ID
BDB055398
Molecular formula
C18H16O7
Molecular weight
344.319000
Exact mass
344.089603
XLogP
2.8970
TPSA
98.3600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
SAMBWAJRKKEEOR-UHFFFAOYSA-N
SMILES
COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
Aliases
BDBM50412279 (preferred) Xanthomicrol (source_name) BDBM50412279 (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:BDBM50412279 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50412279 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID73207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055398/BDB055398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055398/BDB055398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055398/BDB055398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055398/BDB055398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055398/BDB055398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50412279 IC50 5400 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1