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US11420970, Example 164

E3L027345
Internal ID: BDB027345
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027345/BDB027345.sdf
Basic Properties
Compound ID
E3L027345
Internal ID
BDB027345
Molecular formula
C25H26F4N8O2
Molecular weight
546.529000
Exact mass
546.211485
XLogP
2.7293
TPSA
141.2300
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
QCLRHWIBLZTQTA-PXDATVDWSA-N
SMILES
COc1c(F)cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
Aliases
BDBM567963 (preferred) US11420970, Example 164 (source_name) BDBM567963 (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:BDBM567963 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567963 Open - 10.7270/Q27084N0
PubChem CID156069968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(F)cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027345/BDB027345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027345/BDB027345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027345/BDB027345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027345/BDB027345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027345/BDB027345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567963 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1