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BDBM50300028

E3L051469
Internal ID: BDB051469
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q96L73 Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB051469/BDB051469.sdf
Basic Properties
Compound ID
E3L051469
Internal ID
BDB051469
Molecular formula
C28H38N6O2
Molecular weight
490.652000
Exact mass
490.305624
XLogP
3.8654
TPSA
65.9900
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1731.00000000 nM
8 activity record(s) imported
InChIKey
OSXFATOLZGZLSK-UHFFFAOYSA-N
SMILES
COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Aliases
BDBM50300028 (preferred) N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine (source_name) BDBM50300028 (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:BDBM50300028 medium
; target=Histone-lysine N-methyltransferase NSD2
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50300028 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50300028 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300028 Open - 10.1021/acs.jmedchem.2c01920; 10.1021/acs.jmedchem.3c00948; 10.7270/Q2MS3ZG4 PMID: 36642961; 37578463; 39230932
PubChem CID25150857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051469/BDB051469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051469/BDB051469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051469/BDB051469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051469/BDB051469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051469/BDB051469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50300028 IC50 41000 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50300028 IC50 1731 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50300028 IC50 41000 nM Low DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50300028 IC50 41000 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50300028 IC50 95000 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50300028 IC50 95000 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50300028 IC50 112000 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50300028 IC50 112000 nM Low DOI: 10.7270/Q2MS3ZG4
PMID: 39230932 		1