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6-Amino-9-(2-p-tolyloxy-ethyl)-9H-purine-8-thiol

E3L064700
Internal ID: BDB064700
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064700/BDB064700.sdf
Basic Properties
Compound ID
E3L064700
Internal ID
BDB064700
Molecular formula
C14H15N5OS
Molecular weight
301.375000
Exact mass
301.099731
XLogP
2.0846
TPSA
78.8500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 14340.00000000 nM
1 activity record(s) imported
InChIKey
KKSYXUAEBWBHOR-UHFFFAOYSA-N
SMILES
Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
Aliases
BDBM50637594 (preferred) 6-Amino-9-(2-p-tolyloxy-ethyl)-9H-purine-8-thiol (source_name) BDBM50637594 (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:BDBM50637594 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637594 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID729326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064700/BDB064700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064700/BDB064700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064700/BDB064700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064700/BDB064700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064700/BDB064700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637594 IC50 14340 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1