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BDBM50498659

E3L057879
Internal ID: BDB057879
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB057879/BDB057879.sdf
Basic Properties
Compound ID
E3L057879
Internal ID
BDB057879
Molecular formula
C27H35N5O2
Molecular weight
461.610000
Exact mass
461.279075
XLogP
4.7138
TPSA
62.7500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
SRRRFZBOHFCCKT-UHFFFAOYSA-N
SMILES
COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Aliases
BDBM50498659 (preferred) N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine (source_name) BDBM50498659 (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:BDBM50498659 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498659 Open - 10.7270/Q2MS3ZG4 PMID: 39230932
PubChem CID53315437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057879/BDB057879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057879/BDB057879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057879/BDB057879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057879/BDB057879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057879/BDB057879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50498659 IC50 >5000 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1