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BDBM50646717

E3L065107
Internal ID: BDB065107
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065107/BDB065107.sdf
Basic Properties
Compound ID
E3L065107
Internal ID
BDB065107
Molecular formula
C23H31N5O2
Molecular weight
409.534000
Exact mass
409.247775
XLogP
3.1437
TPSA
82.4400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1088.00000000 nM
1 activity record(s) imported
InChIKey
PQCJXBYWJLJVAQ-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCNCC3)cc(C#N)nc2cc1OCCCN1CCCC1
Aliases
BDBM50646717 (preferred) 6-Methoxy-4-(piperidin-4-ylamino)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-2-carbonitrile (source_name) BDBM50646717 (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:BDBM50646717 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646717 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID177378132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NC3CCNCC3)cc(C#N)nc2cc1OCCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065107/BDB065107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065107/BDB065107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065107/BDB065107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065107/BDB065107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065107/BDB065107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646717 IC50 1088 nM Low DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1