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US11420970, Example 249

E3L027429
Internal ID: BDB027429
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027429/BDB027429.sdf
Basic Properties
Compound ID
E3L027429
Internal ID
BDB027429
Molecular formula
C26H23ClF2N10
Molecular weight
548.989000
Exact mass
548.176375
XLogP
3.6948
TPSA
137.5500
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
RTBFLXSJDUXYMI-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCCC(N)(c2ccc(Cl)nn2)C1
Aliases
BDBM568047 (preferred) US11420970, Example 249 (source_name) BDBM568047 (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:BDBM568047 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568047 Open - 10.7270/Q27084N0
PubChem CID156073197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCCC(N)(c2ccc(Cl)nn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027429/BDB027429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027429/BDB027429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027429/BDB027429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027429/BDB027429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027429/BDB027429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568047 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1