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Quercetin

E3L000089
Internal ID: BDB000089
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000089/BDB000089.sdf
Basic Properties
Compound ID
E3L000089
Internal ID
BDB000089
Molecular formula
C15H10O7
Molecular weight
302.238000
Exact mass
302.042653
XLogP
1.9880
TPSA
131.3600
HBA / HBD
7 / 5
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
REFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Aliases
BDBM7460 (preferred) Quercetin (source_name) BDBM7460 (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:BDBM7460 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7460 Open - 10.7270/Q2988C8B PMID: 33992930
PubChem CID5280343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000089/BDB000089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000089/BDB000089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000089/BDB000089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000089/BDB000089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000089/BDB000089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM7460 IC50 26000 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1