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US11420970, Example 41

E3L027226
Internal ID: BDB027226
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027226/BDB027226.sdf
Basic Properties
Compound ID
E3L027226
Internal ID
BDB027226
Molecular formula
C24H24F4N8O
Molecular weight
516.503000
Exact mass
516.200920
XLogP
3.3339
TPSA
121.0000
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
FJEAHBJMQCSDTB-XMMPIXPASA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(COC(F)F)C1
Aliases
BDBM567840 (preferred) US11420970, Example 41 (source_name) BDBM567840 (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:BDBM567840 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567840 Open - 10.7270/Q27084N0
PubChem CID164850513 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)(COC(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027226/BDB027226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027226/BDB027226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027226/BDB027226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027226/BDB027226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027226/BDB027226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567840 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1