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BDBM50649560

E3L065242
Internal ID: BDB065242
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065242/BDB065242.sdf
Basic Properties
Compound ID
E3L065242
Internal ID
BDB065242
Molecular formula
C18H23N5O2
Molecular weight
341.415000
Exact mass
341.185175
XLogP
2.4149
TPSA
83.3000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1514.00000000 nM
1 activity record(s) imported
InChIKey
PDTVFFZVADKKQG-UHFFFAOYSA-N
SMILES
CCN1CCC(Nc2nc(C#N)nc3cc(OC)c(OC)cc23)CC1
Aliases
BDBM50649560 (preferred) 4-[(1-Ethylpiperidin-4-yl)amino]-6,7-dimethoxyquinazoline-2-carbonitrile (source_name) BDBM50649560 (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:BDBM50649560 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649560 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID177380058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCC(Nc2nc(C#N)nc3cc(OC)c(OC)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065242/BDB065242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065242/BDB065242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065242/BDB065242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065242/BDB065242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065242/BDB065242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649560 IC50 1514 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1