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US11420970, Example 323

E3L027499
Internal ID: BDB027499
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027499/BDB027499.sdf
Basic Properties
Compound ID
E3L027499
Internal ID
BDB027499
Molecular formula
C28H26F2N8
Molecular weight
512.568000
Exact mass
512.224849
XLogP
4.4658
TPSA
111.7700
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
KPSDKESAHDZHDC-ATIYNZHBSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)[C@H]1c1ccccc1
Aliases
BDBM568121 (preferred) US11420970, Example 323 (source_name) BDBM568121 (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:BDBM568121 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568121 Open - 10.7270/Q27084N0
PubChem CID156073422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@@H](N)[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027499/BDB027499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027499/BDB027499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027499/BDB027499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027499/BDB027499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027499/BDB027499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568121 IC50 >1000 nM Moderate DOI: 10.7270/Q27084N0 1