< Back to small molecule database

BDBM50649565

E3L065247
Internal ID: BDB065247
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065247/BDB065247.sdf
Basic Properties
Compound ID
E3L065247
Internal ID
BDB065247
Molecular formula
C21H27N5O4
Molecular weight
413.478000
Exact mass
413.206304
XLogP
3.3301
TPSA
109.6000
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 3326.00000000 nM
1 activity record(s) imported
InChIKey
IQKWAXMFGWYFMG-UHFFFAOYSA-N
SMILES
COc1cc2nc(C#N)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
Aliases
BDBM50649565 (preferred) Tert-butyl 4-[(2-cyano-6,7-dimethoxyquinazolin-4-yl)amino]piperidine-1-carboxylate (source_name) BDBM50649565 (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:BDBM50649565 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649565 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID177380061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(C#N)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065247/BDB065247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065247/BDB065247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065247/BDB065247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065247/BDB065247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065247/BDB065247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50649565 IC50 3326 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1