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9-[2-(4-Bromo-3-fluorophenoxy)ethyl]purin-6-amine

E3L064714
Internal ID: BDB064714
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064714/BDB064714.sdf
Basic Properties
Compound ID
E3L064714
Internal ID
BDB064714
Molecular formula
C13H11BrFN5O
Molecular weight
352.167000
Exact mass
351.013100
XLogP
2.3891
TPSA
78.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 410.00000000 nM
2 activity record(s) imported
InChIKey
JKYDSBGVHKVKLG-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2CCOc1ccc(Br)c(F)c1
Aliases
BDBM50637608 (preferred) 9-[2-(4-Bromo-3-fluorophenoxy)ethyl]purin-6-amine (source_name) BDBM50637608 (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:BDBM50637608 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637608 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637608 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID170551572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2CCOc1ccc(Br)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064714/BDB064714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064714/BDB064714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064714/BDB064714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064714/BDB064714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064714/BDB064714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50637608 IC50 3600 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637608 IC50 410 nM Moderate DOI: 10.7270/Q2377FBG
PMID: 38412693 		1