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Vanillin

E3L047572
Internal ID: BDB047572
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB047572/BDB047572.sdf
Basic Properties
Compound ID
E3L047572
Internal ID
BDB047572
Molecular formula
C8H8O3
Molecular weight
152.149000
Exact mass
152.047344
XLogP
1.2133
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
11 / 1
Activity summary
Kd unknown 227500.00000000 nM
1 activity record(s) imported
InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES
COc1cc(C=O)ccc1O
Aliases
BDBM50177405 (preferred) Vanillin (source_name) BDBM50177405 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96FA3 PELI1;PRISM
E3 ubiquitin-protein ligase pellino homolog 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50177405 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177405 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID1183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047572/BDB047572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047572/BDB047572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047572/BDB047572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047572/BDB047572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047572/BDB047572.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:BDBM50177405 Kd 227500 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1