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US11420970, Example 106

E3L027287
Internal ID: BDB027287
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027287/BDB027287.sdf
Basic Properties
Compound ID
E3L027287
Internal ID
BDB027287
Molecular formula
C29H32F2N8O2
Molecular weight
562.625000
Exact mass
562.261629
XLogP
3.4789
TPSA
138.0700
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
IUSMEXIBPDRIRT-UHFFFAOYSA-N
SMILES
COC1CCC(C(=O)C2(N)CCCN(c3cnc(-c4ccc(F)c(F)c4)cc3Cn3cnc4c(N)ncnc43)C2)C1
Aliases
BDBM567905 (preferred) US11420970, Example 106 (source_name) BDBM567905 (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:BDBM567905 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567905 Open - 10.7270/Q27084N0
PubChem CID156073267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCC(C(=O)C2(N)CCCN(c3cnc(-c4ccc(F)c(F)c4)cc3Cn3cnc4c(N)ncnc43)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027287/BDB027287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027287/BDB027287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027287/BDB027287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027287/BDB027287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027287/BDB027287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567905 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1