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5-Methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one

E3L063006
Internal ID: BDB063006
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB063006/BDB063006.sdf
Basic Properties
Compound ID
E3L063006
Internal ID
BDB063006
Molecular formula
C16H19N3O
Molecular weight
269.348000
Exact mass
269.152812
XLogP
2.1432
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 650000.00000000 nM
4 activity record(s) imported
InChIKey
TWZULJZXADJJPI-UHFFFAOYSA-N
SMILES
Cc1cc(=O)n(C2CCNCC2)nc1-c1ccccc1
Aliases
BDBM50608081 (preferred) 5-Methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one (source_name) BDBM50608081 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BZ95 NSD3;WHSC1L1;DC28
Histone-lysine N-methyltransferase NSD3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50608081 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608081 Open - 10.7270/Q2HQ444G; 10.1016/j.ejmech.2023.115440; 10.7270/Q2H70MGD PMID: 34591474; 37182335; 38805937
PubChem CID66510155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)n(C2CCNCC2)nc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063006/BDB063006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063006/BDB063006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063006/BDB063006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063006/BDB063006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063006/BDB063006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608081 Kd 731000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608081 Kd 650000 nM Low DOI: 10.7270/Q2H70MGD
PMID: 38805937 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608081 Kd 731000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50608081 Kd 650000 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1