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BDBM50633490

E3L064444
Internal ID: BDB064444
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064444/BDB064444.sdf
Basic Properties
Compound ID
E3L064444
Internal ID
BDB064444
Molecular formula
C24H23N5O4
Molecular weight
445.479000
Exact mass
445.175004
XLogP
3.1106
TPSA
113.5200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Kd > 20000.00000000 nM
1 activity record(s) imported
InChIKey
HUIINGSTUYTZJL-UHFFFAOYSA-N
SMILES
CC(C)N(Cc1ccc(C(=O)Nc2ccncn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2
Aliases
BDBM50633490 (preferred) 3-oxo-N-(propan-2-yl)-N-((4-((pyrimidin-4-yl)carbamoyl)phenyl)methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide (source_name) BDBM50633490 (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:BDBM50633490 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50633490 Open - 10.1016/j.ejmech.2023.115232 PMID: 36863225
PubChem CID156587156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(Cc1ccc(C(=O)Nc2ccncn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064444/BDB064444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064444/BDB064444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064444/BDB064444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064444/BDB064444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064444/BDB064444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50633490 Kd >20000 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1