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1-(1-methyl-1H-benzotriazol-5-yl)-3-(3-nitrophenyl)urea

E3L064049
Internal ID: BDB064049
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064049/BDB064049.sdf
Basic Properties
Compound ID
E3L064049
Internal ID
BDB064049
Molecular formula
C14H12N6O3
Molecular weight
312.289000
Exact mass
312.097088
XLogP
2.5205
TPSA
114.9800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
LOTLBEUXZIPEGU-UHFFFAOYSA-N
SMILES
Cn1nnc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc21
Aliases
BDBM50627879 (preferred) 1-(1-methyl-1H-benzotriazol-5-yl)-3-(3-nitrophenyl)urea (source_name) BDBM50627879 (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:BDBM50627879 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627879 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID893802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064049/BDB064049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064049/BDB064049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064049/BDB064049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064049/BDB064049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064049/BDB064049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627879 IC50 8300 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1