< Back to small molecule database

US11420970, Example 157

E3L027338
Internal ID: BDB027338
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB027338/BDB027338.sdf
Basic Properties
Compound ID
E3L027338
Internal ID
BDB027338
Molecular formula
C24H23F5N8O
Molecular weight
534.493000
Exact mass
534.191498
XLogP
2.8598
TPSA
132.0000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
RITHSQHPTNJAHO-HYBUGGRVSA-N
SMILES
Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1
Aliases
BDBM567956 (preferred) US11420970, Example 157 (source_name) BDBM567956 (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:BDBM567956 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM567956 Open - 10.7270/Q27084N0
PubChem CID156069961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027338/BDB027338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027338/BDB027338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027338/BDB027338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027338/BDB027338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027338/BDB027338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM567956 IC50 5.5 nM Very high DOI: 10.7270/Q27084N0 1