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BDBM50594285

E3L062131
Internal ID: BDB062131
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062131/BDB062131.sdf
Basic Properties
Compound ID
E3L062131
Internal ID
BDB062131
Molecular formula
C20H21N5
Molecular weight
331.423000
Exact mass
331.179696
XLogP
3.2835
TPSA
93.6500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 8780.00000000 nM
1 activity record(s) imported
InChIKey
BNKMMQAIJNQGDK-UHFFFAOYSA-N
SMILES
Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c(N)c1
Aliases
BDBM50594285 (preferred) 2-Amino-4-[5-[4-(aminomethyl)-2,6-dimethylphenyl]-3-methylimidazol-4-yl]benzonitrile (source_name) BDBM50594285 (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:BDBM50594285 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594285 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168270824 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-c1ccc(C#N)c(N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062131/BDB062131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062131/BDB062131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062131/BDB062131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062131/BDB062131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062131/BDB062131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594285 IC50 8780 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1