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BDBM50594304

E3L062150
Internal ID: BDB062150
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB062150/BDB062150.sdf
Basic Properties
Compound ID
E3L062150
Internal ID
BDB062150
Molecular formula
C28H28N4O
Molecular weight
436.559000
Exact mass
436.226312
XLogP
5.2280
TPSA
54.0800
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3840.00000000 nM
1 activity record(s) imported
InChIKey
LRPWZWOTQVVPME-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCOCC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
Aliases
BDBM50594304 (preferred) 4-[5-[2,6-Dimethyl-4-(morpholin-4-ylmethyl)phenyl]-3-methylimidazol-4-yl]naphthalene-1-carbonitrile (source_name) BDBM50594304 (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:BDBM50594304 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594304 Open - 10.7270/Q2PG1WRN PMID: 35704853
PubChem CID168271989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCOCC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062150/BDB062150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062150/BDB062150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062150/BDB062150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062150/BDB062150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062150/BDB062150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50594304 IC50 3840 nM Low DOI: 10.7270/Q2PG1WRN
PMID: 35704853 		1