< Back to small molecule database

BDBM79860

E3L003592
Internal ID: BDB003592
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003592/BDB003592.sdf
Basic Properties
Compound ID
E3L003592
Internal ID
BDB003592
Molecular formula
C22H26FNO4S2
Molecular weight
451.585000
Exact mass
451.128729
XLogP
4.1167
TPSA
63.6800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Kd < 10.00000000 nM
1 activity record(s) imported
InChIKey
FALBTADCQHZIMC-UHFFFAOYSA-N
SMILES
CSc1cc(F)ccc1-c1ccc(C(=O)N(C)CC2CCOCC2)c(S(C)(=O)=O)c1
Aliases
BDBM79860 (preferred) 4-(4-fluoro-2-methylsulfanylphenyl)-N-methyl-2-methylsulfonyl-N-(oxan-4-ylmethyl)benzamide (source_name) BDBM79860 (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:BDBM79860 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79860 Open - 10.7270/Q2VT1XX9
PubChem CID178289583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cc(F)ccc1-c1ccc(C(=O)N(C)CC2CCOCC2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003592/BDB003592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003592/BDB003592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003592/BDB003592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003592/BDB003592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003592/BDB003592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79860 Kd <10 nM Very high DOI: 10.7270/Q2VT1XX9 1