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US11420970, Example 18

E3L027203
Internal ID: BDB027203
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027203/BDB027203.sdf
Basic Properties
Compound ID
E3L027203
Internal ID
BDB027203
Molecular formula
C23H21F2N9
Molecular weight
461.480000
Exact mass
461.188798
XLogP
2.4742
TPSA
135.5600
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
SFTMCBNTGUJKSK-UHFFFAOYSA-N
SMILES
N#CC1CCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)CC1N
Aliases
BDBM567817 (preferred) US11420970, Example 18 (source_name) BDBM567817 (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:BDBM567817 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567817 Open - 10.7270/Q27084N0
PubChem CID156073296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1CCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)CC1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027203/BDB027203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027203/BDB027203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027203/BDB027203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027203/BDB027203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027203/BDB027203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567817 IC50 >1000 nM Moderate DOI: 10.7270/Q27084N0 1