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BDBM79853

E3L003586
Internal ID: BDB003586
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003586/BDB003586.sdf
Basic Properties
Compound ID
E3L003586
Internal ID
BDB003586
Molecular formula
C25H31NO3S
Molecular weight
425.594000
Exact mass
425.202465
XLogP
5.2868
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FUERXFPEPKIPMT-UHFFFAOYSA-N
SMILES
CN(CC1CCCCC1)C(=O)c1ccc(-c2cccc(C3CC3)c2)cc1S(C)(=O)=O
Aliases
BDBM79853 (preferred) N-(cyclohexylmethyl)-4-(3-cyclopropylphenyl)-N-methyl-2-methylsulfonylbenzamide (source_name) BDBM79853 (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:BDBM79853 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79853 Open - 10.7270/Q2VT1XX9
PubChem CID178289577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CCCCC1)C(=O)c1ccc(-c2cccc(C3CC3)c2)cc1S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003586/BDB003586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003586/BDB003586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003586/BDB003586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003586/BDB003586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003586/BDB003586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79853 Kd >10000 nM Low DOI: 10.7270/Q2VT1XX9 1