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BDBM50572784

E3L061013
Internal ID: BDB061013
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061013/BDB061013.sdf
Basic Properties
Compound ID
E3L061013
Internal ID
BDB061013
Molecular formula
C15H23N7O5
Molecular weight
381.393000
Exact mass
381.176067
XLogP
-2.0628
TPSA
208.6500
HBA / HBD
10 / 6
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
LMXOHSDXUQEUSF-SXWQXWLMSA-N
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Aliases
BDBM50572784 (preferred) D-Glycero-alpha-L-talo-Decofuranuronic acid, 6,9-diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxy- (source_name) BDBM50572784 (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:BDBM50572784 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572784 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID456189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061013/BDB061013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061013/BDB061013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061013/BDB061013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061013/BDB061013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061013/BDB061013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572784 IC50 26000 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1