< Back to small molecule database

BDBM79848

E3L003581
Internal ID: BDB003581
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003581/BDB003581.sdf
Basic Properties
Compound ID
E3L003581
Internal ID
BDB003581
Molecular formula
C23H29NO3S
Molecular weight
399.556000
Exact mass
399.186815
XLogP
4.7178
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BJJNHAWSHJLARE-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2ccc(C(=O)N(C)CC3CCCCC3)c(S(C)(=O)=O)c2)c1
Aliases
BDBM79848 (preferred) N-(cyclohexylmethyl)-N-methyl-4-(3-methylphenyl)-2-methylsulfonylbenzamide (source_name) BDBM79848 (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:BDBM79848 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79848 Open - 10.7270/Q2VT1XX9
PubChem CID178289572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2ccc(C(=O)N(C)CC3CCCCC3)c(S(C)(=O)=O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003581/BDB003581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003581/BDB003581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003581/BDB003581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003581/BDB003581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003581/BDB003581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79848 Kd >10000 nM Low DOI: 10.7270/Q2VT1XX9 1