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Propyl 4-hydroxy-3-methoxybenzoate

E3L002234
Internal ID: BDB002234
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002234/BDB002234.sdf
Basic Properties
Compound ID
E3L002234
Internal ID
BDB002234
Molecular formula
C11H14O4
Molecular weight
210.229000
Exact mass
210.089209
XLogP
1.9676
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
15 / 1
Activity summary
EC50 unknown 467610.00000000 nM
1 activity record(s) imported
InChIKey
HFLCHMMFTLXGRP-UHFFFAOYSA-N
SMILES
CCCOC(=O)c1ccc(O)c(OC)c1
Aliases
BDBM43441 (preferred) Propyl 4-hydroxy-3-methoxybenzoate (source_name) BDBM43441 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43441 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43441 Open - 10.7270/Q21J984Z
PubChem CID234889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(=O)c1ccc(O)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002234/BDB002234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002234/BDB002234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002234/BDB002234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002234/BDB002234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002234/BDB002234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43441 EC50 467610 nM Low DOI: 10.7270/Q21J984Z 1