< Back to small molecule database

US11420970, Example 281

E3L027459
Internal ID: BDB027459
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027459/BDB027459.sdf
Basic Properties
Compound ID
E3L027459
Internal ID
BDB027459
Molecular formula
C25H23ClFN9S
Molecular weight
536.040000
Exact mass
535.146969
XLogP
4.2222
TPSA
124.6600
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 525.00000000 nM
1 activity record(s) imported
InChIKey
OYIJPLLLILBZOQ-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2csc(Cl)n2)C1
Aliases
BDBM568079 (preferred) US11420970, Example 281 (source_name) BDBM568079 (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:BDBM568079 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM568079 Open - 10.7270/Q27084N0
PubChem CID156073341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)cc2)ncc1N1CCCC(N)(c2csc(Cl)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027459/BDB027459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027459/BDB027459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027459/BDB027459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027459/BDB027459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027459/BDB027459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM568079 IC50 525 nM Moderate DOI: 10.7270/Q27084N0 1