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US11420970, Example 68

E3L027249
Internal ID: BDB027249
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027249/BDB027249.sdf
Basic Properties
Compound ID
E3L027249
Internal ID
BDB027249
Molecular formula
C26H29F2N9O
Molecular weight
521.576000
Exact mass
521.246313
XLogP
2.5730
TPSA
132.0800
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
WKRXTRNHYJIKSK-UHFFFAOYSA-N
SMILES
CN(C)C(=O)CC1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM567867 (preferred) US11420970, Example 68 (source_name) BDBM567867 (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:BDBM567867 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567867 Open - 10.7270/Q27084N0
PubChem CID164850546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CC1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027249/BDB027249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027249/BDB027249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027249/BDB027249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027249/BDB027249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027249/BDB027249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567867 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1