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Isorhamnetin

E3L000671
Internal ID: BDB000671
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000671/BDB000671.sdf
Basic Properties
Compound ID
E3L000671
Internal ID
BDB000671
Molecular formula
C16H12O7
Molecular weight
316.265000
Exact mass
316.058303
XLogP
2.2910
TPSA
120.3600
HBA / HBD
7 / 4
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
Aliases
BDBM23409 (preferred) Isorhamnetin (source_name) BDBM23409 (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:BDBM23409 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23409 Open - 10.7270/Q2988C8B PMID: 33992930
PubChem CID5281654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000671/BDB000671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000671/BDB000671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000671/BDB000671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000671/BDB000671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000671/BDB000671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM23409 IC50 3500 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1