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BDBM50649554

E3L065236
Internal ID: BDB065236
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065236/BDB065236.sdf
Basic Properties
Compound ID
E3L065236
Internal ID
BDB065236
Molecular formula
C17H20N4O2
Molecular weight
312.373000
Exact mass
312.158626
XLogP
3.2633
TPSA
80.0600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 4565.00000000 nM
1 activity record(s) imported
InChIKey
LHAMHTOIPLMKAJ-UHFFFAOYSA-N
SMILES
COc1cc2nc(C#N)nc(NC3CCCCC3)c2cc1OC
Aliases
BDBM50649554 (preferred) 4-(Cyclohexylamino)-6,7-dimethoxyquinazoline-2-carbonitrile (source_name) BDBM50649554 (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:BDBM50649554 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649554 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID177380053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(C#N)nc(NC3CCCCC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065236/BDB065236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065236/BDB065236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065236/BDB065236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065236/BDB065236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065236/BDB065236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649554 IC50 4565 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1