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6-Amino-9-[2-(4-fluorophenoxy)ethyl]-9H-purine

E3L064702
Internal ID: BDB064702
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064702/BDB064702.sdf
Basic Properties
Compound ID
E3L064702
Internal ID
BDB064702
Molecular formula
C13H12FN5O
Molecular weight
273.271000
Exact mass
273.102588
XLogP
1.6266
TPSA
78.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 7400.00000000 nM
2 activity record(s) imported
InChIKey
LNHTTZWPBXACSA-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2CCOc1ccc(F)cc1
Aliases
BDBM50637596 (preferred) 6-Amino-9-[2-(4-fluorophenoxy)ethyl]-9H-purine (source_name) BDBM50637596 (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:BDBM50637596 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637596 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637596 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID85989513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2CCOc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064702/BDB064702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064702/BDB064702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064702/BDB064702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064702/BDB064702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064702/BDB064702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50637596 IC50 7400 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637596 IC50 13260 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1