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BDBM79815

E3L003558
Internal ID: BDB003558
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003558/BDB003558.sdf
Basic Properties
Compound ID
E3L003558
Internal ID
BDB003558
Molecular formula
C22H28N2O4S2
Molecular weight
448.610000
Exact mass
448.149049
XLogP
2.8832
TPSA
66.9200
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HEKAEIWDBWGYHN-UHFFFAOYSA-N
SMILES
CSc1ccccc1-c1ccc(C(=O)N(C)CCN2CCOCC2)c(S(C)(=O)=O)c1
Aliases
BDBM79815 (preferred) N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (source_name) BDBM79815 (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:BDBM79815 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79815 Open - 10.7270/Q2VT1XX9
PubChem CID178289545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1-c1ccc(C(=O)N(C)CCN2CCOCC2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003558/BDB003558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003558/BDB003558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003558/BDB003558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003558/BDB003558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003558/BDB003558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79815 Kd >10000 nM Low DOI: 10.7270/Q2VT1XX9 1