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BDBM50594286

E3L062132
Internal ID: BDB062132
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062132/BDB062132.sdf
Basic Properties
Compound ID
E3L062132
Internal ID
BDB062132
Molecular formula
C21H23N5
Molecular weight
345.450000
Exact mass
345.195346
XLogP
3.7430
TPSA
79.6600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
UDTFQCFOHVPOAX-UHFFFAOYSA-N
SMILES
CNc1cc(-c2c(-c3c(C)cc(CN)cc3C)ncn2C)ccc1C#N
Aliases
BDBM50594286 (preferred) 4-[5-[4-(Aminomethyl)-2,6-dimethylphenyl]-3-methylimidazol-4-yl]-2-(methylamino)benzonitrile (source_name) BDBM50594286 (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:BDBM50594286 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594286 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168291098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(-c2c(-c3c(C)cc(CN)cc3C)ncn2C)ccc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062132/BDB062132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062132/BDB062132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062132/BDB062132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062132/BDB062132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062132/BDB062132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594286 IC50 >20000 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1