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BDBM79846

E3L003579
Internal ID: BDB003579
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003579/BDB003579.sdf
Basic Properties
Compound ID
E3L003579
Internal ID
BDB003579
Molecular formula
C25H33NO4S
Molecular weight
443.609000
Exact mass
443.213030
XLogP
4.6368
TPSA
74.6800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VLVTWXALJFIRIP-UHFFFAOYSA-N
SMILES
CN(CC1CCCCC1)C(=O)c1ccc(-c2ccccc2C(C)(C)O)cc1S(C)(=O)=O
Aliases
BDBM79846 (preferred) N-(cyclohexylmethyl)-4-[2-(2-hydroxypropan-2-yl)phenyl]-N-methyl-2-methylsulfonylbenzamide (source_name) BDBM79846 (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:BDBM79846 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79846 Open - 10.7270/Q2VT1XX9
PubChem CID178289570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CCCCC1)C(=O)c1ccc(-c2ccccc2C(C)(C)O)cc1S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003579/BDB003579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003579/BDB003579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003579/BDB003579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003579/BDB003579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003579/BDB003579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79846 Kd 550 nM Moderate DOI: 10.7270/Q2VT1XX9 1