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BDBM50649558

E3L065240
Internal ID: BDB065240
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065240/BDB065240.sdf
Basic Properties
Compound ID
E3L065240
Internal ID
BDB065240
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
3.0141
TPSA
86.5400
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3153.00000000 nM
1 activity record(s) imported
InChIKey
VEDLMTXNDFCUFX-UHFFFAOYSA-N
SMILES
COc1cc2nc(C#N)nc(Nc3ccc(N4CCN(C)CC4)cc3)c2cc1OC
Aliases
BDBM50649558 (preferred) 6,7-Dimethoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinazoline-2-carbonitrile (source_name) BDBM50649558 (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:BDBM50649558 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649558 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID177380057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(C#N)nc(Nc3ccc(N4CCN(C)CC4)cc3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065240/BDB065240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065240/BDB065240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065240/BDB065240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065240/BDB065240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065240/BDB065240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649558 IC50 3153 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1