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BDBM79808

E3L003553
Internal ID: BDB003553
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003553/BDB003553.sdf
Basic Properties
Compound ID
E3L003553
Internal ID
BDB003553
Molecular formula
C23H24N2O4S2
Molecular weight
456.589000
Exact mass
456.117749
XLogP
4.1548
TPSA
76.5700
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SPWJXKXEBMZOMX-UHFFFAOYSA-N
SMILES
COc1cc(CN(C)C(=O)c2ccc(-c3ccccc3SC)cc2S(C)(=O)=O)ccn1
Aliases
BDBM79808 (preferred) N-[(2-methoxy-4-pyridinyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide (source_name) BDBM79808 (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:BDBM79808 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79808 Open - 10.7270/Q2VT1XX9
PubChem CID178289541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN(C)C(=O)c2ccc(-c3ccccc3SC)cc2S(C)(=O)=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003553/BDB003553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003553/BDB003553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003553/BDB003553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003553/BDB003553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003553/BDB003553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79808 Kd 550 nM Moderate DOI: 10.7270/Q2VT1XX9 1