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BDBM50594276

E3L062122
Internal ID: BDB062122
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062122/BDB062122.sdf
Basic Properties
Compound ID
E3L062122
Internal ID
BDB062122
Molecular formula
C19H18N4O
Molecular weight
318.380000
Exact mass
318.148061
XLogP
3.0931
TPSA
76.8600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 11970.00000000 nM
1 activity record(s) imported
InChIKey
BQAILKWZTQNDNZ-UHFFFAOYSA-N
SMILES
COc1cc(CN)ccc1-c1ncn(C)c1-c1ccc(C#N)cc1
Aliases
BDBM50594276 (preferred) 4-[5-[4-(Aminomethyl)-2-methoxyphenyl]-3-methylimidazol-4-yl]benzonitrile (source_name) BDBM50594276 (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:BDBM50594276 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594276 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168294637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN)ccc1-c1ncn(C)c1-c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062122/BDB062122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062122/BDB062122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062122/BDB062122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062122/BDB062122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062122/BDB062122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594276 IC50 11970 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1