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BDBM50649573

E3L065255
Internal ID: BDB065255
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065255/BDB065255.sdf
Basic Properties
Compound ID
E3L065255
Internal ID
BDB065255
Molecular formula
C24H34N6O3
Molecular weight
454.575000
Exact mass
454.269239
XLogP
2.5058
TPSA
95.7700
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
YDCPRZYIZJCZAJ-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCN1CCOCC1
Aliases
BDBM50649573 (preferred) 6-Methoxy-7-(2-morpholin-4-ylethoxy)-4-[(1-propan-2-ylpiperidin-4-yl)amino]quinazoline-2-carbonitrile (source_name) BDBM50649573 (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:BDBM50649573 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649573 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID172220433 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)nc2cc1OCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065255/BDB065255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065255/BDB065255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065255/BDB065255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065255/BDB065255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065255/BDB065255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649573 IC50 44 nM High DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1