< Back to small molecule database

US11420970, Example 98

E3L027279
Internal ID: BDB027279
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027279/BDB027279.sdf
Basic Properties
Compound ID
E3L027279
Internal ID
BDB027279
Molecular formula
C26H30F2N8O
Molecular weight
508.577000
Exact mass
508.251064
XLogP
3.1116
TPSA
132.0000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
YPRBNFUBIQXUAL-JYFHCDHNSA-N
SMILES
CC(C)[C@H](O)[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM567897 (preferred) US11420970, Example 98 (source_name) BDBM567897 (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:BDBM567897 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567897 Open - 10.7270/Q27084N0
PubChem CID156073412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](O)[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/BDB027279/BDB027279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027279/BDB027279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027279/BDB027279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027279/BDB027279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027279/BDB027279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567897 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1