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BDBM50627884

E3L064054
Internal ID: BDB064054
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064054/BDB064054.sdf
Basic Properties
Compound ID
E3L064054
Internal ID
BDB064054
Molecular formula
C20H13F3N4O2S2
Molecular weight
462.478000
Exact mass
462.043202
XLogP
6.2852
TPSA
83.9800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7300.00000000 nM
2 activity record(s) imported
InChIKey
VQSROWDBLQLXAF-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(-c2cc(NC(=O)Nc3ccc4nnsc4c3)cc(C(F)(F)F)c2)s1
Aliases
BDBM50627884 (preferred) 1-[3-(5-Acetylthiophen-2-yl)-5-(trifluoromethyl)phenyl]-3-(1,2,3-benzothiadiazol-6-yl)urea (source_name) BDBM50627884 (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:BDBM50627884 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627884 Open - 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115232 PMID: 37578463; 36863225
PubChem CID172456221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(-c2cc(NC(=O)Nc3ccc4nnsc4c3)cc(C(F)(F)F)c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064054/BDB064054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064054/BDB064054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064054/BDB064054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064054/BDB064054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064054/BDB064054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627884 IC50 7300 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627884 IC50 7300 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1