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BDBM745502

E3L038325
Internal ID: BDB038325
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB038325/BDB038325.sdf
Basic Properties
Compound ID
E3L038325
Internal ID
BDB038325
Molecular formula
C14H22N6O5S
Molecular weight
386.434000
Exact mass
386.137239
XLogP
-2.5940
TPSA
179.3500
HBA / HBD
11 / 5
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
ATXQGPCLJQVNEI-FSEIKKSYSA-N
SMILES
NC1=NC=NC2C1N=CN2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Aliases
BDBM745502 (preferred) (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (source_name) BDBM745502 (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:BDBM745502 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM745502 Open - 10.7270/Q2KS6X42
PubChem CID53661984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=NC=NC2C1N=CN2[C@@H]1O[C@H](CSCC[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/BDB038325/BDB038325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038325/BDB038325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038325/BDB038325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038325/BDB038325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038325/BDB038325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM745502 IC50 >1000 nM Moderate DOI: 10.7270/Q2KS6X42 1