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BDBM50594299

E3L062145
Internal ID: BDB062145
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062145/BDB062145.sdf
Basic Properties
Compound ID
E3L062145
Internal ID
BDB062145
Molecular formula
C26H26N4
Molecular weight
394.522000
Exact mass
394.215747
XLogP
5.5053
TPSA
53.6400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
WJZJVPQEPURVRX-UHFFFAOYSA-N
SMILES
CCNCc1cc(C)c(-c2ncn(C)c2-c2ccc(C#N)c3ccccc23)c(C)c1
Aliases
BDBM50594299 (preferred) 4-[5-[4-(Ethylaminomethyl)-2,6-dimethylphenyl]-3-methylimidazol-4-yl]naphthalene-1-carbonitrile (source_name) BDBM50594299 (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:BDBM50594299 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594299 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168284736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNCc1cc(C)c(-c2ncn(C)c2-c2ccc(C#N)c3ccccc23)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062145/BDB062145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062145/BDB062145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062145/BDB062145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062145/BDB062145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062145/BDB062145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594299 IC50 700 nM Moderate DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1