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BDBM50646704

E3L065094
Internal ID: BDB065094
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065094/BDB065094.sdf
Basic Properties
Compound ID
E3L065094
Internal ID
BDB065094
Molecular formula
C23H34N6O2
Molecular weight
426.565000
Exact mass
426.274324
XLogP
3.1253
TPSA
86.5400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
XUMFFNYIUQTNKW-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN(C)C
Aliases
BDBM50646704 (preferred) 7-[3-(Dimethylamino)propoxy]-6-methoxy-4-[(1-propan-2-ylpiperidin-4-yl)amino]quinazoline-2-carbonitrile (source_name) BDBM50646704 (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:BDBM50646704 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646704 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID177378123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065094/BDB065094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065094/BDB065094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065094/BDB065094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065094/BDB065094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065094/BDB065094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646704 IC50 13 nM High DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1