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US11420970, Example 209

E3L027389
Internal ID: BDB027389
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027389/BDB027389.sdf
Basic Properties
Compound ID
E3L027389
Internal ID
BDB027389
Molecular formula
C23H27F4N3O
Molecular weight
437.481000
Exact mass
437.209025
XLogP
5.1225
TPSA
51.3800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
LPDPAYAUFRTNJY-OGRDWSCISA-N
SMILES
N[C@]1(C2CCC(OC(F)F)CC2)CCCN(c2ccc(-c3ccc(F)c(F)c3)nc2)C1
Aliases
BDBM568007 (preferred) US11420970, Example 209 (source_name) BDBM568007 (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:BDBM568007 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568007 Open - 10.7270/Q27084N0
PubChem CID164850500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@]1(C2CCC(OC(F)F)CC2)CCCN(c2ccc(-c3ccc(F)c(F)c3)nc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027389/BDB027389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027389/BDB027389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027389/BDB027389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027389/BDB027389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027389/BDB027389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568007 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1