< Back to small molecule database

BDBM50572759

E3L060988
Internal ID: BDB060988
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060988/BDB060988.sdf
Basic Properties
Compound ID
E3L060988
Internal ID
BDB060988
Molecular formula
C18H15N3O2S
Molecular weight
337.404000
Exact mass
337.088498
XLogP
2.7722
TPSA
95.9800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 18100.00000000 nM
1 activity record(s) imported
InChIKey
VOQZUMDLHPRRRW-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CNS(=O)(=O)c2cccc3c(N)cccc23)cc1
Aliases
BDBM50572759 (preferred) 5-amino-N-[(4-cyanophenyl)methyl]naphthalene-1-sulfonamide (source_name) BDBM50572759 (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:BDBM50572759 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572759 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID164615581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CNS(=O)(=O)c2cccc3c(N)cccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060988/BDB060988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060988/BDB060988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060988/BDB060988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060988/BDB060988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060988/BDB060988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572759 IC50 18100 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1