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BDBM50627882

E3L064052
Internal ID: BDB064052
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064052/BDB064052.sdf
Basic Properties
Compound ID
E3L064052
Internal ID
BDB064052
Molecular formula
C17H14N4O5S
Molecular weight
386.389000
Exact mass
386.068491
XLogP
2.9085
TPSA
119.5100
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
IIYNJRWBTXZLCM-UHFFFAOYSA-N
SMILES
COC(=O)c1cc(NC(=O)Nc2ccc3nnsc3c2)cc(C(=O)OC)c1
Aliases
BDBM50627882 (preferred) Dimethyl 5-(1,2,3-benzothiadiazol-6-ylcarbamoylamino)benzene-1,3-dicarboxylate (source_name) BDBM50627882 (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:BDBM50627882 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627882 Open - 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115232 PMID: 37578463; 36863225
PubChem CID172463498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(NC(=O)Nc2ccc3nnsc3c2)cc(C(=O)OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064052/BDB064052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064052/BDB064052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064052/BDB064052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064052/BDB064052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064052/BDB064052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627882 IC50 3700 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627882 IC50 3700 nM Low DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1