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BDBM50594295

E3L062141
Internal ID: BDB062141
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062141/BDB062141.sdf
Basic Properties
Compound ID
E3L062141
Internal ID
BDB062141
Molecular formula
C26H25N3O
Molecular weight
395.506000
Exact mass
395.199762
XLogP
5.8392
TPSA
61.8400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 24000.00000000 nM
1 activity record(s) imported
InChIKey
AAINTEMWCXUNHW-UHFFFAOYSA-N
SMILES
CCC(O)c1cc(C)c(-c2ncn(C)c2-c2ccc(C#N)c3ccccc23)c(C)c1
Aliases
BDBM50594295 (preferred) 4-[5-[4-(1-Hydroxypropyl)-2,6-dimethylphenyl]-3-methylimidazol-4-yl]naphthalene-1-carbonitrile (source_name) BDBM50594295 (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:BDBM50594295 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594295 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168291615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)c1cc(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/BDB062141/BDB062141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062141/BDB062141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062141/BDB062141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062141/BDB062141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062141/BDB062141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594295 IC50 >24000 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1