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US11420970, Example 274

E3L027452
Internal ID: BDB027452
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027452/BDB027452.sdf
Basic Properties
Compound ID
E3L027452
Internal ID
BDB027452
Molecular formula
C28H31FN10
Molecular weight
526.624000
Exact mass
526.271719
XLogP
3.8897
TPSA
129.5900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
VURSNCRHIFZKQR-MUUNZHRXSA-N
SMILES
CC(C)n1ccc([C@@]2(N)CCCN(c3cnc(-c4ccc(F)cc4)cc3Cn3cnc4c(N)ncnc43)C2)n1
Aliases
BDBM568072 (preferred) US11420970, Example 274 (source_name) BDBM568072 (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:BDBM568072 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568072 Open - 10.7270/Q27084N0
PubChem CID156073395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ccc([C@@]2(N)CCCN(c3cnc(-c4ccc(F)cc4)cc3Cn3cnc4c(N)ncnc43)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027452/BDB027452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027452/BDB027452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027452/BDB027452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027452/BDB027452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027452/BDB027452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568072 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1