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3-Hydrazino-2-quinoxalinethiol

E3L061014
Internal ID: BDB061014
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB061014/BDB061014.sdf
Basic Properties
Compound ID
E3L061014
Internal ID
BDB061014
Molecular formula
C8H8N4S
Molecular weight
192.247000
Exact mass
192.046967
XLogP
1.2041
TPSA
63.8300
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 < 3000.00000000 nM
3 activity record(s) imported
InChIKey
TVYAHCDRRICQJM-UHFFFAOYSA-N
SMILES
NNc1nc2ccccc2nc1S
Aliases
BDBM50572785 (preferred) 3-Hydrazino-2-quinoxalinethiol (source_name) BDBM50572785 (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:BDBM50572785 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572785 Open - 10.1016/j.ejmech.2021.113592; 10.1021/acs.jmedchem.2c01920; 10.1016/j.ejmech.2023.115232 PMID: 34147909; 36642961; 36863225
PubChem CID781248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNc1nc2ccccc2nc1S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061014/BDB061014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061014/BDB061014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061014/BDB061014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061014/BDB061014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061014/BDB061014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572785 IC50 <3000 nM Uncertain DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572785 IC50 <3000 nM Uncertain DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572785 IC50 3000 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1