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BDBM50646709

E3L065099
Internal ID: BDB065099
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065099/BDB065099.sdf
Basic Properties
Compound ID
E3L065099
Internal ID
BDB065099
Molecular formula
C26H37N5O2
Molecular weight
451.615000
Exact mass
451.294725
XLogP
4.2661
TPSA
73.6500
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 792.00000000 nM
1 activity record(s) imported
InChIKey
VDFCTSUFEJCENU-UHFFFAOYSA-N
SMILES
CCCN1CCC(Nc2cc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
Aliases
BDBM50646709 (preferred) 6-Methoxy-4-[(1-propylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-2-carbonitrile (source_name) BDBM50646709 (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:BDBM50646709 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646709 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID177378126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(Nc2cc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065099/BDB065099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065099/BDB065099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065099/BDB065099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065099/BDB065099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065099/BDB065099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646709 IC50 792 nM Moderate DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1