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BDBM50616729

E3L063370
Internal ID: BDB063370
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063370/BDB063370.sdf
Basic Properties
Compound ID
E3L063370
Internal ID
BDB063370
Molecular formula
C18H19ClF3N3O3
Molecular weight
417.815000
Exact mass
417.106704
XLogP
2.4550
TPSA
82.5300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 930.00000000 nM
1 activity record(s) imported
InChIKey
WTNXGPFUKLSEJW-SNVBAGLBSA-N
SMILES
CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(N3CCC(F)(F)C3)nc2C1=O
Aliases
BDBM50616729 (preferred) 6-chloro-2-(3,3-difluoropyrrolidin-1-yl)-7-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinoline-5,8-dione (source_name) BDBM50616729 (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:BDBM50616729 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616729 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172442044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(N3CCC(F)(F)C3)nc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063370/BDB063370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063370/BDB063370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063370/BDB063370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063370/BDB063370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063370/BDB063370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616729 IC50 930 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1