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9-[2-[4-(Trifluoromethyl)phenoxy]ethyl]purin-6-amine

E3L064706
Internal ID: BDB064706
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064706/BDB064706.sdf
Basic Properties
Compound ID
E3L064706
Internal ID
BDB064706
Molecular formula
C14H12F3N5O
Molecular weight
323.278000
Exact mass
323.099395
XLogP
2.5063
TPSA
78.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 4930.00000000 nM
2 activity record(s) imported
InChIKey
LMIWLTNQTQCAFF-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1ncn2CCOc1ccc(C(F)(F)F)cc1
Aliases
BDBM50637600 (preferred) 9-[2-[4-(Trifluoromethyl)phenoxy]ethyl]purin-6-amine (source_name) BDBM50637600 (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:BDBM50637600 medium
; target=Histone-lysine N-methyltransferase NSD2
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637600 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637600 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID163198856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ncn2CCOc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064706/BDB064706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064706/BDB064706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064706/BDB064706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064706/BDB064706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064706/BDB064706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50637600 IC50 22020 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637600 IC50 4930 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1