< Back to small molecule database

US11420970, Example 146

E3L027327
Internal ID: BDB027327
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027327/BDB027327.sdf
Basic Properties
Compound ID
E3L027327
Internal ID
BDB027327
Molecular formula
C25H24F6N8O
Molecular weight
566.510000
Exact mass
566.197727
XLogP
3.6583
TPSA
132.0000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
DBQTUCRUNGFEEL-NBGIEHNGSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2C(F)F)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
Aliases
BDBM567945 (preferred) US11420970, Example 146 (source_name) BDBM567945 (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:BDBM567945 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567945 Open - 10.7270/Q27084N0
PubChem CID156073455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2C(F)F)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027327/BDB027327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027327/BDB027327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027327/BDB027327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027327/BDB027327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027327/BDB027327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567945 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1