< Back to small molecule database

BDBM79831

E3L003568
Internal ID: BDB003568
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003568/BDB003568.sdf
Basic Properties
Compound ID
E3L003568
Internal ID
BDB003568
Molecular formula
C21H25NO5S
Molecular weight
403.500000
Exact mass
403.145344
XLogP
2.8726
TPSA
72.9100
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
VWIRUWVDJSAGDG-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1ccc(C(=O)N(C)C(C)C2COC2)c(S(C)(=O)=O)c1
Aliases
BDBM79831 (preferred) 4-(2-methoxyphenyl)-N-methyl-2-methylsulfonyl-N-[1-(oxetan-3-yl)ethyl]benzamide (source_name) BDBM79831 (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:BDBM79831 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79831 Open - 10.7270/Q2VT1XX9
PubChem CID178289557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1ccc(C(=O)N(C)C(C)C2COC2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003568/BDB003568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003568/BDB003568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003568/BDB003568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003568/BDB003568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003568/BDB003568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79831 Kd 5500 nM Low DOI: 10.7270/Q2VT1XX9 1