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BDBM50649545

E3L065227
Internal ID: BDB065227
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065227/BDB065227.sdf
Basic Properties
Compound ID
E3L065227
Internal ID
BDB065227
Molecular formula
C24H31N5O2
Molecular weight
421.545000
Exact mass
421.247775
XLogP
3.7895
TPSA
62.7500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1514.00000000 nM
1 activity record(s) imported
InChIKey
JMGVTFXOMRJIGP-UHFFFAOYSA-N
SMILES
COc1cc2nc(N(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Aliases
BDBM50649545 (preferred) 4-N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-N,2-N-dimethylquinazoline-2,4-diamine (source_name) BDBM50649545 (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:BDBM50649545 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649545 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID177380046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(N(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065227/BDB065227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065227/BDB065227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065227/BDB065227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065227/BDB065227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065227/BDB065227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649545 IC50 1514 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1