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US11420970, Example 325

E3L027501
Internal ID: BDB027501
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027501/BDB027501.sdf
Basic Properties
Compound ID
E3L027501
Internal ID
BDB027501
Molecular formula
C22H20F2N8O
Molecular weight
450.453000
Exact mass
450.172814
XLogP
2.2511
TPSA
128.8400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
WRJBZMDTUCDREH-CQSZACIVSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1C[C@H](N)CCC1=O
Aliases
BDBM568123 (preferred) US11420970, Example 325 (source_name) BDBM568123 (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:BDBM568123 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568123 Open - 10.7270/Q27084N0
PubChem CID156073467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1C[C@H](N)CCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027501/BDB027501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027501/BDB027501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027501/BDB027501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027501/BDB027501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027501/BDB027501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568123 IC50 >1000 nM Moderate DOI: 10.7270/Q27084N0 1