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BDBM50572763

E3L060992
Internal ID: BDB060992
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060992/BDB060992.sdf
Basic Properties
Compound ID
E3L060992
Internal ID
BDB060992
Molecular formula
C15H14N2O2S2
Molecular weight
318.423000
Exact mass
318.049670
XLogP
2.9620
TPSA
72.1900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
BWKSIASHDODEGA-UHFFFAOYSA-N
SMILES
Nc1cccc2c(S(=O)(=O)NCc3cccs3)cccc12
Aliases
BDBM50572763 (preferred) 5-amino-N-(thiophen-2-ylmethyl)naphthalene-1-sulfonamide (source_name) BDBM50572763 (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:BDBM50572763 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572763 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID164612293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2c(S(=O)(=O)NCc3cccs3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060992/BDB060992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060992/BDB060992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060992/BDB060992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060992/BDB060992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060992/BDB060992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572763 IC50 26000 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1