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Resveratrol

E3L000702
Internal ID: BDB000702
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB000702/BDB000702.sdf
Basic Properties
Compound ID
E3L000702
Internal ID
BDB000702
Molecular formula
C14H12O3
Molecular weight
228.247000
Exact mass
228.078644
XLogP
2.9738
TPSA
60.6900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
EC50 unknown 77100.00000000 nM
2 activity record(s) imported
InChIKey
LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
Aliases
BDBM23926 (preferred) Resveratrol (source_name) BDBM23926 (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:BDBM23926 medium
; target=Peroxisome proliferator-activated receptor gamma
Q96FA3 PELI1;PRISM
E3 ubiquitin-protein ligase pellino homolog 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23926 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23926 Open - 10.7270/Q2MS3XZ0; 10.7270/Q2Z60TP8 PMID: 36529937; 38150964
PubChem CID445154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000702/BDB000702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000702/BDB000702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000702/BDB000702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000702/BDB000702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000702/BDB000702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase pellino homolog 1
Q96FA3
E3 ligase component 		BindingDB:BDBM23926 Kd 125300 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM23926 EC50 77100 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1