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9-[2-(4-methoxyphenoxy)ethyl]-9H-purin-6-ylamine

E3L064707
Internal ID: BDB064707
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064707/BDB064707.sdf
Basic Properties
Compound ID
E3L064707
Internal ID
BDB064707
Molecular formula
C14H15N5O2
Molecular weight
285.307000
Exact mass
285.122575
XLogP
1.4961
TPSA
88.0800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 34260.00000000 nM
1 activity record(s) imported
InChIKey
YSVQBYRFAUILJW-UHFFFAOYSA-N
SMILES
COc1ccc(OCCn2cnc3c(N)ncnc32)cc1
Aliases
BDBM50637601 (preferred) 9-[2-(4-methoxyphenoxy)ethyl]-9H-purin-6-ylamine (source_name) BDBM50637601 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637601 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637601 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID43829133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OCCn2cnc3c(N)ncnc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064707/BDB064707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064707/BDB064707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064707/BDB064707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064707/BDB064707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064707/BDB064707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637601 IC50 34260 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1