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BDBM50572781

E3L061010
Internal ID: BDB061010
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061010/BDB061010.sdf
Basic Properties
Compound ID
E3L061010
Internal ID
BDB061010
Molecular formula
C30H31N3O4S
Molecular weight
529.662000
Exact mass
529.203527
XLogP
5.5314
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
CUNABKZJYPUIJM-UHFFFAOYSA-N
SMILES
O=C(OCc1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1
Aliases
BDBM50572781 (preferred) Benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate (source_name) BDBM50572781 (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:BDBM50572781 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572781 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID164616076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCc1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061010/BDB061010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061010/BDB061010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061010/BDB061010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061010/BDB061010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061010/BDB061010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572781 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1