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BDBM50646699

E3L065089
Internal ID: BDB065089
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065089/BDB065089.sdf
Basic Properties
Compound ID
E3L065089
Internal ID
BDB065089
Molecular formula
C25H34N6O2
Molecular weight
450.587000
Exact mass
450.274324
XLogP
3.4135
TPSA
86.5400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
MBUONUPUCSDIFQ-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(C4CC4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
Aliases
BDBM50646699 (preferred) 4-[(1-Cyclopropylpiperidin-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile (source_name) BDBM50646699 (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:BDBM50646699 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646699 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID172220411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NC3CCN(C4CC4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065089/BDB065089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065089/BDB065089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065089/BDB065089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065089/BDB065089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065089/BDB065089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646699 IC50 27 nM High DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1