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BDBM50629734

E3L064187
Internal ID: BDB064187
Activity data available Local docking-ready structure
Dock with Q9BZ95
Structure
/e3_file/ligand_db/generated/BDB064187/BDB064187.sdf
Basic Properties
Compound ID
E3L064187
Internal ID
BDB064187
Molecular formula
C18H20N4
Molecular weight
292.386000
Exact mass
292.168797
XLogP
3.2246
TPSA
56.7300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 5200.00000000 nM
2 activity record(s) imported
InChIKey
LYFZPAXTPPYSEC-UHFFFAOYSA-N
SMILES
Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccncc1
Aliases
BDBM50629734 (preferred) [3,5-Dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine (source_name) BDBM50629734 (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:BDBM50629734 medium
; target=Histone-lysine N-methyltransferase NSD3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629734 Open - 10.1016/j.ejmech.2023.115440 PMID: 37182335
PubChem CID138115332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064187/BDB064187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064187/BDB064187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064187/BDB064187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064187/BDB064187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064187/BDB064187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50629734 IC50 5200 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1
Histone-lysine N-methyltransferase NSD3
Q9BZ95
E3 ligase component 		BindingDB:BDBM50629734 Kd 9700 nM Low DOI: 10.1016/j.ejmech.2023.115440
PMID: 37182335 		1