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US11420970, Example 78

E3L027259
Internal ID: BDB027259
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027259/BDB027259.sdf
Basic Properties
Compound ID
E3L027259
Internal ID
BDB027259
Molecular formula
C24H26FN9O
Molecular weight
475.532000
Exact mass
475.224435
XLogP
1.7016
TPSA
140.8700
HBA / HBD
8 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.50000000 nM
3 activity record(s) imported
InChIKey
IPRSLMKMBHEPBF-XMMPIXPASA-N
SMILES
CNC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM567877 (preferred) US11420970, Example 78 (source_name) BDBM567877 (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:BDBM567877 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567877 Open - 10.7270/Q27084N0; 10.1016/j.ejmech.2023.115232 PMID: 36863225
PubChem CID156067074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027259/BDB027259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027259/BDB027259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027259/BDB027259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027259/BDB027259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027259/BDB027259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567877 IC50 12 nM High DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567877 IC50 78 nM High DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567877 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1