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BDBM50616757

E3L063398
Internal ID: BDB063398
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063398/BDB063398.sdf
Basic Properties
Compound ID
E3L063398
Internal ID
BDB063398
Molecular formula
C17H16ClF2N3O3
Molecular weight
383.782000
Exact mass
383.084825
XLogP
2.0043
TPSA
79.3700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
BYHKKNJHHWHCQV-UHFFFAOYSA-N
SMILES
CC(F)(F)C(=O)NCCC1CN(C2=C(Cl)C(=O)c3ncccc3C2=O)C1
Aliases
BDBM50616757 (preferred) N-[2-[1-(7-chloro-5,8-dioxoquinolin-6-yl)azetidin-3-yl]ethyl]-2,2-difluoropropanamide (source_name) BDBM50616757 (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:BDBM50616757 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616757 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172439759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(F)(F)C(=O)NCCC1CN(C2=C(Cl)C(=O)c3ncccc3C2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063398/BDB063398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063398/BDB063398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063398/BDB063398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063398/BDB063398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063398/BDB063398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616757 IC50 380 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1