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BDBM50646716

E3L065106
Internal ID: BDB065106
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB065106/BDB065106.sdf
Basic Properties
Compound ID
E3L065106
Internal ID
BDB065106
Molecular formula
C28H39N5O4
Molecular weight
509.651000
Exact mass
509.300205
XLogP
4.7912
TPSA
99.9500
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1645.00000000 nM
1 activity record(s) imported
InChIKey
XCOMPIJYIFQUPV-UHFFFAOYSA-N
SMILES
COc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
Aliases
BDBM50646716 (preferred) Tert-butyl 4-[[2-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]piperidine-1-carboxylate (source_name) BDBM50646716 (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:BDBM50646716 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646716 Open - 10.7270/Q2125ZBK PMID: 39008565
PubChem CID177378131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065106/BDB065106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065106/BDB065106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065106/BDB065106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065106/BDB065106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065106/BDB065106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50646716 IC50 1645 nM Low DOI: 10.7270/Q2125ZBK
PMID: 39008565 		1