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US11420970, Example 280

E3L027458
Internal ID: BDB027458
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027458/BDB027458.sdf
Basic Properties
Compound ID
E3L027458
Internal ID
BDB027458
Molecular formula
C29H30FN9
Molecular weight
523.620000
Exact mass
523.260820
XLogP
4.2487
TPSA
116.7000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
SVYOTERKALONKD-UHFFFAOYSA-N
SMILES
Nc1nccc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2ccn(C3CC3)n2)C1
Aliases
BDBM568078 (preferred) US11420970, Example 280 (source_name) BDBM568078 (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:BDBM568078 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568078 Open - 10.7270/Q27084N0
PubChem CID164850548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2ccn(C3CC3)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027458/BDB027458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027458/BDB027458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027458/BDB027458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027458/BDB027458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027458/BDB027458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568078 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1