< Back to small molecule database

BDBM50646698

E3L065088
Internal ID: BDB065088
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065088/BDB065088.sdf
Basic Properties
Compound ID
E3L065088
Internal ID
BDB065088
Molecular formula
C25H36N6O2
Molecular weight
452.603000
Exact mass
452.289974
XLogP
3.6611
TPSA
86.5400
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 433.00000000 nM
1 activity record(s) imported
InChIKey
RWIWOWGXKHFTHM-UHFFFAOYSA-N
SMILES
CCCN1CCC(Nc2nc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
Aliases
BDBM50646698 (preferred) 6-Methoxy-4-[(1-propylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile (source_name) BDBM50646698 (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:BDBM50646698 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646698 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID172220423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(Nc2nc(C#N)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065088/BDB065088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065088/BDB065088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065088/BDB065088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065088/BDB065088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065088/BDB065088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646698 IC50 433 nM Moderate DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1