< Back to small molecule database

BDBM50649572

E3L065254
Internal ID: BDB065254
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065254/BDB065254.sdf
Basic Properties
Compound ID
E3L065254
Internal ID
BDB065254
Molecular formula
C21H29N5O3
Molecular weight
399.495000
Exact mass
399.227040
XLogP
2.8200
TPSA
92.5300
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
GXHXSWUSAUPXII-UHFFFAOYSA-N
SMILES
COCCOc1cc2nc(C#N)nc(NC3CCN(C(C)C)CC3)c2cc1OC
Aliases
BDBM50649572 (preferred) 6-Methoxy-7-(2-methoxyethoxy)-4-[(1-propan-2-ylpiperidin-4-yl)amino]quinazoline-2-carbonitrile (source_name) BDBM50649572 (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:BDBM50649572 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649572 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID172220430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cc2nc(C#N)nc(NC3CCN(C(C)C)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065254/BDB065254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065254/BDB065254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065254/BDB065254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065254/BDB065254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065254/BDB065254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649572 IC50 29 nM High DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1