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N-benzylquinoline-5-carboxamide

E3L060977
Internal ID: BDB060977
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB060977/BDB060977.sdf
Basic Properties
Compound ID
E3L060977
Internal ID
BDB060977
Molecular formula
C17H14N2O
Molecular weight
262.312000
Exact mass
262.110613
XLogP
3.1648
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 19600.00000000 nM
1 activity record(s) imported
InChIKey
WZPIQCSTPPXCPW-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccc1)c1cccc2ncccc12
Aliases
BDBM50572748 (preferred) N-benzylquinoline-5-carboxamide (source_name) BDBM50572748 (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:BDBM50572748 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572748 Open - 10.1016/j.ejmech.2021.113592 PMID: 34147909
PubChem CID29939564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccc1)c1cccc2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060977/BDB060977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060977/BDB060977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060977/BDB060977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060977/BDB060977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060977/BDB060977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50572748 IC50 19600 nM Low DOI: 10.1016/j.ejmech.2021.113592
PMID: 34147909 		1