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1-(1,2,3-Benzothiadiazol-6-yl)-3-(3-cyanophenyl)urea

E3L064051
Internal ID: BDB064051
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064051/BDB064051.sdf
Basic Properties
Compound ID
E3L064051
Internal ID
BDB064051
Molecular formula
C14H9N5OS
Molecular weight
295.327000
Exact mass
295.052781
XLogP
3.2070
TPSA
90.7000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
SCHDDXSIGNVSLT-UHFFFAOYSA-N
SMILES
N#Cc1cccc(NC(=O)Nc2ccc3nnsc3c2)c1
Aliases
BDBM50627881 (preferred) 1-(1,2,3-Benzothiadiazol-6-yl)-3-(3-cyanophenyl)urea (source_name) BDBM50627881 (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:BDBM50627881 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627881 Open - 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115232 PMID: 37578463; 36863225
PubChem CID172440244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(NC(=O)Nc2ccc3nnsc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064051/BDB064051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064051/BDB064051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064051/BDB064051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064051/BDB064051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064051/BDB064051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627881 IC50 7500 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627881 IC50 7500 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1