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4-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide

E3L060658
Internal ID: BDB060658
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060658/BDB060658.sdf
Basic Properties
Compound ID
E3L060658
Internal ID
BDB060658
Molecular formula
C16H18N2O2
Molecular weight
270.332000
Exact mass
270.136828
XLogP
2.1994
TPSA
53.3300
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
JPZDEPRCOUWPRE-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)N(CC2CCOC2)C2CC2)cc1
Aliases
BDBM50562970 (preferred) 4-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide (source_name) BDBM50562970 (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:BDBM50562970 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562970 Open - 10.1021/acs.jmedchem.0c01768 PMID: 33522809
PubChem CID47209994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)N(CC2CCOC2)C2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060658/BDB060658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060658/BDB060658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060658/BDB060658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060658/BDB060658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060658/BDB060658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50562970 Kd 5700 nM Low DOI: 10.1021/acs.jmedchem.0c01768
PMID: 33522809 		1