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BDBM79802

E3L003550
Internal ID: BDB003550
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003550/BDB003550.sdf
Basic Properties
Compound ID
E3L003550
Internal ID
BDB003550
Molecular formula
C22H26N2O4S2
Molecular weight
446.594000
Exact mass
446.133399
XLogP
3.0293
TPSA
74.7600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DYKKXYUXXPPYAD-UHFFFAOYSA-N
SMILES
CSc1ccccc1-c1ccc(C(=O)N(C)CC2CN(C(C)=O)C2)c(S(C)(=O)=O)c1
Aliases
BDBM79802 (preferred) N-[(1-acetylazetidin-3-yl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide (source_name) BDBM79802 (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:BDBM79802 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79802 Open - 10.7270/Q2VT1XX9
PubChem CID178289538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1-c1ccc(C(=O)N(C)CC2CN(C(C)=O)C2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003550/BDB003550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003550/BDB003550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003550/BDB003550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003550/BDB003550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003550/BDB003550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79802 Kd 550 nM Moderate DOI: 10.7270/Q2VT1XX9 1