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US11420970, Example 307

E3L027483
Internal ID: BDB027483
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027483/BDB027483.sdf
Basic Properties
Compound ID
E3L027483
Internal ID
BDB027483
Molecular formula
C25H27F3N8
Molecular weight
496.541000
Exact mass
496.231078
XLogP
3.8568
TPSA
111.7700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
QIRXUANSYDMCGC-MQNRADLISA-N
SMILES
C[C@@H]1CN(c2cnc(-c3ccc(F)cc3)cc2Cn2cnc3c(N)ncnc32)C[C@@](N)(CC(F)F)C1
Aliases
BDBM568105 (preferred) US11420970, Example 307 (source_name) BDBM568105 (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:BDBM568105 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568105 Open - 10.7270/Q27084N0
PubChem CID156073137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cnc(-c3ccc(F)cc3)cc2Cn2cnc3c(N)ncnc32)C[C@@](N)(CC(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027483/BDB027483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027483/BDB027483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027483/BDB027483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027483/BDB027483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027483/BDB027483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568105 IC50 >1000 nM Moderate DOI: 10.7270/Q27084N0 1