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9-[2-(2-Chloro-4-methylphenoxy)ethyl]purin-6-amine

E3L064712
Internal ID: BDB064712
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064712/BDB064712.sdf
Basic Properties
Compound ID
E3L064712
Internal ID
BDB064712
Molecular formula
C14H14ClN5O
Molecular weight
303.753000
Exact mass
303.088688
XLogP
2.4493
TPSA
78.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
LYYVRAKDYAJHHL-UHFFFAOYSA-N
SMILES
Cc1ccc(OCCn2cnc3c(N)ncnc32)c(Cl)c1
Aliases
BDBM50637606 (preferred) 9-[2-(2-Chloro-4-methylphenoxy)ethyl]purin-6-amine (source_name) BDBM50637606 (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:BDBM50637606 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637606 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID85989402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCn2cnc3c(N)ncnc32)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064712/BDB064712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064712/BDB064712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064712/BDB064712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064712/BDB064712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064712/BDB064712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637606 IC50 >200000 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1