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BDBM50637593

E3L064699
Internal ID: BDB064699
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064699/BDB064699.sdf
Basic Properties
Compound ID
E3L064699
Internal ID
BDB064699
Molecular formula
C16H19N5O2S
Molecular weight
345.428000
Exact mass
345.125946
XLogP
2.5634
TPSA
88.0800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 13830.00000000 nM
1 activity record(s) imported
InChIKey
SZMFDYQMVVPBDW-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
Aliases
BDBM50637593 (preferred) 6-amino-9-[2-(4-isopropoxyphenoxy)ethyl]-9H-purine-8-thiol (source_name) BDBM50637593 (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:BDBM50637593 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637593 Open - 10.7270/Q2377FBG PMID: 38412693
PubChem CID2772496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064699/BDB064699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064699/BDB064699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064699/BDB064699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064699/BDB064699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064699/BDB064699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50637593 IC50 13830 nM Low DOI: 10.7270/Q2377FBG
PMID: 38412693 		1