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US11420970, Example 6

E3L027191
Internal ID: BDB027191
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027191/BDB027191.sdf
Basic Properties
Compound ID
E3L027191
Internal ID
BDB027191
Molecular formula
C23H25FN8O
Molecular weight
448.506000
Exact mass
448.213536
XLogP
2.5940
TPSA
121.0000
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
GVRCWKKEZZEBSP-OAHLLOKOSA-N
SMILES
COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@H](N)C3)cn2)c(F)c1
Aliases
BDBM567805 (preferred) US11420970, Example 6 (source_name) BDBM567805 (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:BDBM567805 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567805 Open - 10.7270/Q27084N0
PubChem CID156073222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@@H](N)C3)cn2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027191/BDB027191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027191/BDB027191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027191/BDB027191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027191/BDB027191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027191/BDB027191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567805 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1