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BDBM79850

E3L003583
Internal ID: BDB003583
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003583/BDB003583.sdf
Basic Properties
Compound ID
E3L003583
Internal ID
BDB003583
Molecular formula
C25H33NO3S
Molecular weight
427.610000
Exact mass
427.218115
XLogP
5.5328
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
HTVYMVWLQLCJOE-UHFFFAOYSA-N
SMILES
CC(C)c1ccccc1-c1ccc(C(=O)N(C)CC2CCCCC2)c(S(C)(=O)=O)c1
Aliases
BDBM79850 (preferred) N-(cyclohexylmethyl)-N-methyl-2-methylsulfonyl-4-(2-propan-2-ylphenyl)benzamide (source_name) BDBM79850 (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:BDBM79850 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79850 Open - 10.7270/Q2VT1XX9
PubChem CID178289574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ccc(C(=O)N(C)CC2CCCCC2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003583/BDB003583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003583/BDB003583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003583/BDB003583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003583/BDB003583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003583/BDB003583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79850 Kd 550 nM Moderate DOI: 10.7270/Q2VT1XX9 1