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US11420970, Example 143

E3L027324
Internal ID: BDB027324
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027324/BDB027324.sdf
Basic Properties
Compound ID
E3L027324
Internal ID
BDB027324
Molecular formula
C26H27F3N10O
Molecular weight
552.565000
Exact mass
552.232140
XLogP
2.4683
TPSA
149.8200
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
YADRUOFMBRNEAR-ATIYNZHBSA-N
SMILES
Cn1ncc2cc(-c3cc(Cn4cnc5c(N)ncnc54)c(N4CCC[C@](N)([C@H](O)C(F)F)C4)cn3)c(F)cc21
Aliases
BDBM567942 (preferred) US11420970, Example 143 (source_name) BDBM567942 (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:BDBM567942 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567942 Open - 10.7270/Q27084N0
PubChem CID156073456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2cc(-c3cc(Cn4cnc5c(N)ncnc54)c(N4CCC[C@](N)([C@H](O)C(F)F)C4)cn3)c(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027324/BDB027324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027324/BDB027324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027324/BDB027324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027324/BDB027324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027324/BDB027324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567942 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1