< Back to small molecule database

N-[5-(Benzylsulfamoyl)naphthalen-1-yl]acetamide

E3L061002
Internal ID: BDB061002
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061002/BDB061002.sdf
Basic Properties
Compound ID
E3L061002
Internal ID
BDB061002
Molecular formula
C19H18N2O3S
Molecular weight
354.431000
Exact mass
354.103813
XLogP
3.2767
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
IQBDHHCWSGKAQY-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12
Aliases
BDBM50572773 (preferred) N-[5-(Benzylsulfamoyl)naphthalen-1-yl]acetamide (source_name) BDBM50572773 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50572773 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572773 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID71378122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061002/BDB061002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061002/BDB061002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061002/BDB061002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061002/BDB061002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061002/BDB061002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572773 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1