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BDBM50572780

E3L061009
Internal ID: BDB061009
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061009/BDB061009.sdf
Basic Properties
Compound ID
E3L061009
Internal ID
BDB061009
Molecular formula
C29H29N3O3S
Molecular weight
499.636000
Exact mass
499.192963
XLogP
5.0350
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
WUKGDUJQKCNSKE-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1
Aliases
BDBM50572780 (preferred) 5-[(1-benzoylpiperidin-4-yl)amino]-N-benzylnaphthalene-1-sulfonamide (source_name) BDBM50572780 (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:BDBM50572780 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572780 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID164614463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061009/BDB061009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061009/BDB061009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061009/BDB061009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061009/BDB061009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061009/BDB061009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572780 IC50 18000 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1