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BDBM50646713

E3L065103
Internal ID: BDB065103
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065103/BDB065103.sdf
Basic Properties
Compound ID
E3L065103
Internal ID
BDB065103
Molecular formula
C30H37N5O2
Molecular weight
499.659000
Exact mass
499.294725
XLogP
5.0563
TPSA
73.6500
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1289.00000000 nM
1 activity record(s) imported
InChIKey
YQKILGCNXZPMRW-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(Cc4ccccc4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
Aliases
BDBM50646713 (preferred) 4-[(1-Benzylpiperidin-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-2-carbonitrile (source_name) BDBM50646713 (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:BDBM50646713 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646713 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID177378128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NC3CCN(Cc4ccccc4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065103/BDB065103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065103/BDB065103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065103/BDB065103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065103/BDB065103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065103/BDB065103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646713 IC50 1289 nM Low DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1