< Back to small molecule database

US11420970, Example 95

E3L027276
Internal ID: BDB027276
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027276/BDB027276.sdf
Basic Properties
Compound ID
E3L027276
Internal ID
BDB027276
Molecular formula
C25H28F2N8O
Molecular weight
494.550000
Exact mass
494.235414
XLogP
3.1296
TPSA
121.0000
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
GSBRBMILDDIXOW-ODCWNRFASA-N
SMILES
CO[C@@H](C)[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM567894 (preferred) US11420970, Example 95 (source_name) BDBM567894 (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:BDBM567894 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567894 Open - 10.7270/Q27084N0
PubChem CID156073216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](C)[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027276/BDB027276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027276/BDB027276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027276/BDB027276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027276/BDB027276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027276/BDB027276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567894 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1