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US11420970, Example 317

E3L027493
Internal ID: BDB027493
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027493/BDB027493.sdf
Basic Properties
Compound ID
E3L027493
Internal ID
BDB027493
Molecular formula
C25H27F2N9O
Molecular weight
507.549000
Exact mass
507.230663
XLogP
2.1813
TPSA
132.0800
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
GBHLVFCGDXRFRE-GCJKJVERSA-N
SMILES
CN(C)C(=O)[C@@H]1[C@H](N)CCCN1c1cnc(-c2ccc(F)c(F)c2)cc1Cn1cnc2c(N)ncnc21
Aliases
BDBM568115 (preferred) US11420970, Example 317 (source_name) BDBM568115 (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:BDBM568115 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568115 Open - 10.7270/Q27084N0
PubChem CID156073330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)[C@@H]1[C@H](N)CCCN1c1cnc(-c2ccc(F)c(F)c2)cc1Cn1cnc2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027493/BDB027493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027493/BDB027493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027493/BDB027493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027493/BDB027493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027493/BDB027493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568115 IC50 >1000 nM Moderate DOI: 10.7270/Q27084N0 1