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BDBM50648946

E3L065219
Internal ID: BDB065219
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065219/BDB065219.sdf
Basic Properties
Compound ID
E3L065219
Internal ID
BDB065219
Molecular formula
C19H23BrN6O3S
Molecular weight
495.403000
Exact mass
494.073572
XLogP
1.3132
TPSA
131.3400
HBA / HBD
9 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JGFTVBMOETWOQF-NVQRDWNXSA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(Br)c2)[C@@H](O)[C@H]1O
Aliases
BDBM50648946 (preferred) 5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine (source_name) BDBM50648946 (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:BDBM50648946 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648946 Open - 10.7270/Q2SN0FN6 PMID: 39361813
PubChem CID172908648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(Br)c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065219/BDB065219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065219/BDB065219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065219/BDB065219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065219/BDB065219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065219/BDB065219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50648946 IC50 >10000 nM Low DOI: 10.7270/Q2SN0FN6
PMID: 39361813 		1