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BDBM50075101

E3L045360
Internal ID: BDB045360
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB045360/BDB045360.sdf
Basic Properties
Compound ID
E3L045360
Internal ID
BDB045360
Molecular formula
C18H29N7O5
Molecular weight
423.474000
Exact mass
423.223017
XLogP
-1.0219
TPSA
194.6600
HBA / HBD
10 / 6
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 3300.00000000 nM
3 activity record(s) imported
InChIKey
ZDIZXAAADLAUDS-GTAFEMJLSA-N
SMILES
CCCN[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
BDBM50075101 (preferred) (2s,5s)-2-Amino-6-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]-5-(Propylamino)hexanoic Acid (source_name) BDBM50075101 (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:BDBM50075101 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50075101 Open - 10.1021/acs.jmedchem.2c01920; 10.1016/j.ejmech.2023.115232; 10.7270/Q2H70MGD PMID: 36642961; 36863225; 38805937
PubChem CID60150359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN[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/BDB045360/BDB045360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045360/BDB045360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045360/BDB045360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045360/BDB045360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045360/BDB045360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50075101 IC50 3300 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50075101 IC50 3300 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50075101 IC50 3300 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1