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BDBM50646355

E3L065049
Internal ID: BDB065049
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065049/BDB065049.sdf
Basic Properties
Compound ID
E3L065049
Internal ID
BDB065049
Molecular formula
C19H31N7O5
Molecular weight
437.501000
Exact mass
437.238667
XLogP
-0.6334
TPSA
194.6600
HBA / HBD
10 / 6
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
WFUIXHLNJVJPQY-DKCJOWAZSA-N
SMILES
CCC(C)N[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM50646355 (preferred) (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(butan-2-ylamino)hexanoic acid (source_name) BDBM50646355 (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:BDBM50646355 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646355 Open - 10.7270/Q2H70MGD PMID: 38805937
PubChem CID177377858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)N[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065049/BDB065049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065049/BDB065049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065049/BDB065049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065049/BDB065049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065049/BDB065049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646355 IC50 1800 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1