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BDBM79826

E3L003564
Internal ID: BDB003564
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003564/BDB003564.sdf
Basic Properties
Compound ID
E3L003564
Internal ID
BDB003564
Molecular formula
C23H24N2O5S
Molecular weight
440.521000
Exact mass
440.140593
XLogP
3.4415
TPSA
85.8000
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
UWJRXEZKGQYGTG-UHFFFAOYSA-N
SMILES
COc1cc(CN(C)C(=O)c2ccc(-c3ccccc3OC)cc2S(C)(=O)=O)ccn1
Aliases
BDBM79826 (preferred) 4-(2-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N-methyl-2-methylsulfonylbenzamide (source_name) BDBM79826 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P19474 TRIM21;RNF81;RO52;SSA1
E3 ubiquitin-protein ligase TRIM21		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79826 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79826 Open - 10.7270/Q2VT1XX9
PubChem CID178289553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN(C)C(=O)c2ccc(-c3ccccc3OC)cc2S(C)(=O)=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003564/BDB003564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003564/BDB003564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003564/BDB003564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003564/BDB003564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003564/BDB003564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79826 Kd 55 nM High DOI: 10.7270/Q2VT1XX9 1