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N-benzyl-5-(cyclohexylamino)naphthalene-1-sulfonamide

E3L061004
Internal ID: BDB061004
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061004/BDB061004.sdf
Basic Properties
Compound ID
E3L061004
Internal ID
BDB061004
Molecular formula
C23H26N2O2S
Molecular weight
394.540000
Exact mass
394.171499
XLogP
5.0629
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 12600.00000000 nM
1 activity record(s) imported
InChIKey
KVNMNRKNVYOZEO-UHFFFAOYSA-N
SMILES
O=S(=O)(NCc1ccccc1)c1cccc2c(NC3CCCCC3)cccc12
Aliases
BDBM50572775 (preferred) N-benzyl-5-(cyclohexylamino)naphthalene-1-sulfonamide (source_name) BDBM50572775 (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:BDBM50572775 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572775 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID164619186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCc1ccccc1)c1cccc2c(NC3CCCCC3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061004/BDB061004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061004/BDB061004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061004/BDB061004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061004/BDB061004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061004/BDB061004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572775 IC50 12600 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1