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BDBM79852

E3L003585
Internal ID: BDB003585
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003585/BDB003585.sdf
Basic Properties
Compound ID
E3L003585
Internal ID
BDB003585
Molecular formula
C24H27NO4S
Molecular weight
425.550000
Exact mass
425.166079
XLogP
5.1556
TPSA
67.5900
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MVOXSCAIQFRBCQ-UHFFFAOYSA-N
SMILES
CN(CC1CCCCC1)C(=O)c1ccc(-c2cccc3occc23)cc1S(C)(=O)=O
Aliases
BDBM79852 (preferred) 4-(1-benzofuran-4-yl)-N-(cyclohexylmethyl)-N-methyl-2-methylsulfonylbenzamide (source_name) BDBM79852 (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:BDBM79852 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79852 Open - 10.7270/Q2VT1XX9
PubChem CID178289576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CCCCC1)C(=O)c1ccc(-c2cccc3occc23)cc1S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003585/BDB003585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003585/BDB003585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003585/BDB003585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003585/BDB003585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003585/BDB003585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79852 Kd >10000 nM Low DOI: 10.7270/Q2VT1XX9 1