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BDBM50627875

E3L064045
Internal ID: BDB064045
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB064045/BDB064045.sdf
Basic Properties
Compound ID
E3L064045
Internal ID
BDB064045
Molecular formula
C17H16N2O3S
Molecular weight
328.393000
Exact mass
328.088163
XLogP
2.8838
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 349.00000000 nM
2 activity record(s) imported
InChIKey
XPHOPAPMJBSLFN-UHFFFAOYSA-N
SMILES
O=C1COc2cc(C(=O)N(Cc3cccs3)C3CC3)ccc2N1
Aliases
BDBM50627875 (preferred) N-Cyclopropyl-3-oxo-N-(2-thienylmethyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide (source_name) BDBM50627875 (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:BDBM50627875 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627875 Open - 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115232 PMID: 37578463; 36863225
PubChem CID37484301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1COc2cc(C(=O)N(Cc3cccs3)C3CC3)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064045/BDB064045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064045/BDB064045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064045/BDB064045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064045/BDB064045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064045/BDB064045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627875 Kd 3400 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50627875 Kd 349 nM Moderate DOI: 10.1016/j.ejmech.2023.115232
PMID: 36863225 		1