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US11420970, Example 304

E3L027480
Internal ID: BDB027480
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027480/BDB027480.sdf
Basic Properties
Compound ID
E3L027480
Internal ID
BDB027480
Molecular formula
C24H22F2N8
Molecular weight
460.492000
Exact mass
460.193549
XLogP
2.7279
TPSA
111.7700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
DNTICLPLUMTLSR-XMMPIXPASA-N
SMILES
C#C[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Aliases
BDBM568102 (preferred) US11420970, Example 304 (source_name) BDBM568102 (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:BDBM568102 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568102 Open - 10.7270/Q27084N0
PubChem CID156073299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#C[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027480/BDB027480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027480/BDB027480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027480/BDB027480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027480/BDB027480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027480/BDB027480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568102 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1