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BDBM50649564

E3L065246
Internal ID: BDB065246
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065246/BDB065246.sdf
Basic Properties
Compound ID
E3L065246
Internal ID
BDB065246
Molecular formula
C18H21N5O3
Molecular weight
355.398000
Exact mass
355.164440
XLogP
1.9415
TPSA
100.3700
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2777.00000000 nM
1 activity record(s) imported
InChIKey
MTPYZAFHAPPTJK-UHFFFAOYSA-N
SMILES
COc1cc2nc(C#N)nc(NC3CCN(C(C)=O)CC3)c2cc1OC
Aliases
BDBM50649564 (preferred) 4-[(1-Acetylpiperidin-4-yl)amino]-6,7-dimethoxyquinazoline-2-carbonitrile (source_name) BDBM50649564 (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:BDBM50649564 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649564 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID177380060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(C#N)nc(NC3CCN(C(C)=O)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065246/BDB065246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065246/BDB065246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065246/BDB065246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065246/BDB065246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065246/BDB065246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649564 IC50 2777 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1