< Back to small molecule database

BDBM50646705

E3L065095
Internal ID: BDB065095
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065095/BDB065095.sdf
Basic Properties
Compound ID
E3L065095
Internal ID
BDB065095
Molecular formula
C23H25N5O2
Molecular weight
403.486000
Exact mass
403.200825
XLogP
3.5952
TPSA
83.3000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2647.00000000 nM
2 activity record(s) imported
InChIKey
RQLBXYOKZOJWHL-UHFFFAOYSA-N
SMILES
COc1cc2nc(C#N)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Aliases
BDBM50646705 (preferred) 4-[(1-Benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazoline-2-carbonitrile (source_name) BDBM50646705 (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:BDBM50646705 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646705 Open - 10.7270/Q2125ZBK; 10.7270/Q2MS3ZG4 PMID: 39008565; 39230932
PubChem CID177378124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(C#N)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065095/BDB065095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065095/BDB065095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065095/BDB065095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065095/BDB065095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065095/BDB065095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646705 IC50 2647 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646705 IC50 2647 nM Low DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1