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BDBM79491

E3L003528
Internal ID: BDB003528
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003528/BDB003528.sdf
Basic Properties
Compound ID
E3L003528
Internal ID
BDB003528
Molecular formula
C16H17NO3S2
Molecular weight
335.450000
Exact mass
335.064985
XLogP
2.8386
TPSA
63.2400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XIMOZHFQTSCNIY-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2ccccc2SC)cc1S(C)(=O)=O
Aliases
BDBM79491 (preferred) N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide (source_name) BDBM79491 (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:BDBM79491 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79491 Open - 10.7270/Q2VT1XX9
PubChem CID178289527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2ccccc2SC)cc1S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003528/BDB003528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003528/BDB003528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003528/BDB003528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003528/BDB003528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003528/BDB003528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79491 Kd 550 nM Moderate DOI: 10.7270/Q2VT1XX9 1