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US11420970, Example 48

E3L027232
Internal ID: BDB027232
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027232/BDB027232.sdf
Basic Properties
Compound ID
E3L027232
Internal ID
BDB027232
Molecular formula
C26H25F2N9S
Molecular weight
533.612000
Exact mass
533.192169
XLogP
3.7939
TPSA
124.6600
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 5.50000000 nM
2 activity record(s) imported
InChIKey
QEMWURMVXDGLPX-SANMLTNESA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(Cc2nccs2)C1
Aliases
BDBM567847 (preferred) US11420970, Example 48 (source_name) BDBM567847 (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:BDBM567847 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567847 Open - 10.7270/Q27084N0
PubChem CID156073407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(Cc2nccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027232/BDB027232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027232/BDB027232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027232/BDB027232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027232/BDB027232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027232/BDB027232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567847 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 2 source records